CAS RN: 128802-98-2
CAS Name: cyclohexyl(pyridin-4-ylmethyl)ammonium
OPENEYE Name: cyclohexyl(4-pyridylmethyl)ammonium
IUPAC Name: cyclohexyl(pyridin-4-ylmethyl)azanium
SYSTEMATIC NAME: cyclohexyl(pyridin-4-ylmethyl)azanium
MOLECULAR FORMULA: C12H19N2+
MOLECULAR WEIGHT: 191.29266
SMILES: C1CCC(CC1)[NH2+]CC2=CC=NC=C2
Structure:
CAS RN: 355382-21-7
CAS Name: (4-methoxyphenyl)methyl-(3-pyridinylmethyl)ammonium
OPENEYE Name: (4-methoxyphenyl)methyl-(3-pyridylmethyl)ammonium
IUPAC Name: (4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
SYSTEMATIC NAME: (4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)azanium
MOLECULAR FORMULA: C14H17N2O+
MOLECULAR WEIGHT: 229.29758
SMILES: COC1=CC=C(C=C1)C[NH2+]CC2=CN=CC=C2
Structure:
CAS RN: 2910-85-2
CAS Name: 4-(3-methylbutoxy)benzoate
OPENEYE Name: 4-isopentyloxybenzoate
IUPAC Name: 4-(3-methylbutoxy)benzoate
SYSTEMATIC NAME: 4-(3-methylbutoxy)benzoate
MOLECULAR FORMULA: C12H15O3-
MOLECULAR WEIGHT: 207.2457
SMILES: CC(C)CCOC1=CC=C(C=C1)C(=O)[O-]
Structure:
CAS RN: 109310-93-2
CAS Name: 4-[[[(phenylmethyl)amino]-sulfanylidenemethyl]amino]benzoate
OPENEYE Name: 4-(benzylcarbamothioylamino)benzoate
IUPAC Name: 4-(benzylcarbamothioylamino)benzoate
SYSTEMATIC NAME: 4-[(phenylmethyl)carbamothioylamino]benzoate
MOLECULAR FORMULA: C15H13N2O2S-
MOLECULAR WEIGHT: 285.34092
SMILES: C1=CC=C(C=C1)CNC(=S)NC2=CC=C(C=C2)C(=O)[O-]
Structure:
CAS RN: 436099-74-0
CAS Name: 1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]ammonium
OPENEYE Name: 1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]ammonium
IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]azanium
SYSTEMATIC NAME: 1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]azanium
MOLECULAR FORMULA: C16H18NO3+
MOLECULAR WEIGHT: 272.31902
SMILES: COC1=CC=C(C=C1)C[NH2+]CC2=CC3=C(C=C2)OCO3
Structure:
CAS RN: 418774-45-5
CAS Name: 1,3-benzodioxol-5-ylmethyl-[(2-methoxyphenyl)methyl]ammonium
OPENEYE Name: 1,3-benzodioxol-5-ylmethyl-[(2-methoxyphenyl)methyl]ammonium
IUPAC Name: 1,3-benzodioxol-5-ylmethyl-[(2-methoxyphenyl)methyl]azanium
SYSTEMATIC NAME: 1,3-benzodioxol-5-ylmethyl-[(2-methoxyphenyl)methyl]azanium
MOLECULAR FORMULA: C16H18NO3+
MOLECULAR WEIGHT: 272.31902
SMILES: COC1=CC=CC=C1C[NH2+]CC2=CC3=C(C=C2)OCO3
Structure:
CAS RN: 141308-25-0
CAS Name: 8-methyl-7-[2-(4-methyl-1-piperazinyl)ethoxy]-2-(4-morpholinyl)-1-benzopyran-4-one
OPENEYE Name: 8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-morpholino-chromen-4-one
IUPAC Name: 8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-morpholin-4-ylchromen-4-one
SYSTEMATIC NAME: 8-methyl-7-[2-(4-methylpiperazin-1-yl)ethoxy]-2-morpholin-4-yl-chromen-4-one
MOLECULAR FORMULA: C21H29N3O4
MOLECULAR WEIGHT: 387.47266
SMILES: CC1=C(C=CC2=C1OC(=CC2=O)N3CCOCC3)OCCN4CCN(CC4)C
Structure:
CAS RN: 137469-70-6
CAS Name: (5-bromo-2-methoxyphenyl)methyl-methylammonium
OPENEYE Name: (5-bromo-2-methoxy-phenyl)methyl-methyl-ammonium
IUPAC Name: (5-bromo-2-methoxyphenyl)methyl-methylazanium
SYSTEMATIC NAME: (5-bromanyl-2-methoxy-phenyl)methyl-methyl-azanium
MOLECULAR FORMULA: C9H13BrNO+
MOLECULAR WEIGHT: 231.10962
SMILES: C[NH2+]CC1=C(C=CC(=C1)Br)OC
Structure:
CAS RN: 5427-37-2
CAS Name: 1,3-benzodioxol-5-ylmethyl(cyclohexyl)ammonium
OPENEYE Name: 1,3-benzodioxol-5-ylmethyl(cyclohexyl)ammonium
IUPAC Name: 1,3-benzodioxol-5-ylmethyl(cyclohexyl)azanium
SYSTEMATIC NAME: 1,3-benzodioxol-5-ylmethyl(cyclohexyl)azanium
MOLECULAR FORMULA: C14H20NO2+
MOLECULAR WEIGHT: 234.3141
SMILES: C1CCC(CC1)[NH2+]CC2=CC3=C(C=C2)OCO3
Structure:
CAS RN: 147724-24-1
CAS Name: cyclopentyl-[(3-methoxyphenyl)methyl]ammonium
OPENEYE Name: cyclopentyl-[(3-methoxyphenyl)methyl]ammonium
IUPAC Name: cyclopentyl-[(3-methoxyphenyl)methyl]azanium
SYSTEMATIC NAME: cyclopentyl-[(3-methoxyphenyl)methyl]azanium
MOLECULAR FORMULA: C13H20NO+
MOLECULAR WEIGHT: 206.304
SMILES: COC1=CC=CC(=C1)C[NH2+]C2CCCC2
Structure:
CAS RN: 435345-22-5
CAS Name: cyclopentyl-[(4-methoxyphenyl)methyl]ammonium
OPENEYE Name: cyclopentyl-[(4-methoxyphenyl)methyl]ammonium
IUPAC Name: cyclopentyl-[(4-methoxyphenyl)methyl]azanium
SYSTEMATIC NAME: cyclopentyl-[(4-methoxyphenyl)methyl]azanium
MOLECULAR FORMULA: C13H20NO+
MOLECULAR WEIGHT: 206.304
SMILES: COC1=CC=C(C=C1)C[NH2+]C2CCCC2
Structure:
CAS RN: 116882-73-6
CAS Name: 4-(2-hydroxyethyl)-1-piperazinecarboxamide
OPENEYE Name: 4-(2-hydroxyethyl)piperazine-1-carboxamide
IUPAC Name: 4-(2-hydroxyethyl)piperazine-1-carboxamide
SYSTEMATIC NAME: 4-(2-hydroxyethyl)piperazine-1-carboxamide
MOLECULAR FORMULA: C7H15N3O2
MOLECULAR WEIGHT: 173.2129
SMILES: C1CN(CCN1CCO)C(=O)N
Structure:
CAS RN: 348-10-7
CAS Name: 2-(2-fluorophenoxy)acetate
OPENEYE Name: 2-(2-fluorophenoxy)acetate
IUPAC Name: 2-(2-fluorophenoxy)acetate
SYSTEMATIC NAME: 2-(2-fluoranylphenoxy)ethanoate
MOLECULAR FORMULA: C8H6FO3-
MOLECULAR WEIGHT: 169.129843
SMILES: C1=CC=C(C(=C1)OCC(=O)[O-])F
Structure:
CAS RN: 20542-08-9
CAS Name: 2-[4-(2-aminoethyl)-1-piperazinyl]ethanol
OPENEYE Name: 2-[4-(2-aminoethyl)piperazin-1-yl]ethanol
IUPAC Name: 2-[4-(2-aminoethyl)piperazin-1-yl]ethanol
SYSTEMATIC NAME: 2-[4-(2-azanylethyl)piperazin-1-yl]ethanol
MOLECULAR FORMULA: C8H19N3O
MOLECULAR WEIGHT: 173.25596
SMILES: C1CN(CCN1CCN)CCO
Structure:
CAS RN: 4489-53-6
CAS Name: 2-(4-propan-2-yl-1-piperazinyl)ethanamine
OPENEYE Name: 2-(4-isopropylpiperazin-1-yl)ethanamine
IUPAC Name: 2-(4-propan-2-ylpiperazin-1-yl)ethanamine
SYSTEMATIC NAME: 2-(4-propan-2-ylpiperazin-1-yl)ethanamine
MOLECULAR FORMULA: C9H21N3
MOLECULAR WEIGHT: 171.28314
SMILES: CC(C)N1CCN(CC1)CCN
Structure:
CAS RN: 115102-47-1
CAS Name: 5-ethoxy-2-furancarboxylate
OPENEYE Name: 5-ethoxyfuran-2-carboxylate
IUPAC Name: 5-ethoxyfuran-2-carboxylate
SYSTEMATIC NAME: 5-ethoxyfuran-2-carboxylate
MOLECULAR FORMULA: C7H7O4-
MOLECULAR WEIGHT: 155.12808
SMILES: CCOC1=CC=C(O1)C(=O)[O-]
Structure:
CAS RN: 20327-23-5
CAS Name: 1-cyclopropylpiperazine
OPENEYE Name: 1-cyclopropylpiperazine
IUPAC Name: 1-cyclopropylpiperazine
SYSTEMATIC NAME: 1-cyclopropylpiperazine
MOLECULAR FORMULA: C7H14N2
MOLECULAR WEIGHT: 126.19946
SMILES: C1CC1N2CCNCC2
Structure:
CAS RN: 55827-51-5
CAS Name: 1-(1,3-benzodioxol-5-yl)piperazine
OPENEYE Name: 1-(1,3-benzodioxol-5-yl)piperazine
IUPAC Name: 1-(1,3-benzodioxol-5-yl)piperazine
SYSTEMATIC NAME: 1-(1,3-benzodioxol-5-yl)piperazine
MOLECULAR FORMULA: C11H14N2O2
MOLECULAR WEIGHT: 206.24106
SMILES: C1CN(CCN1)C2=CC3=C(C=C2)OCO3
Structure:
CAS RN: 13041-62-8
CAS Name: 4-methoxy-1-naphthalenecarboxylate
OPENEYE Name: 4-methoxynaphthalene-1-carboxylate
IUPAC Name: 4-methoxynaphthalene-1-carboxylate
SYSTEMATIC NAME: 4-methoxynaphthalene-1-carboxylate
MOLECULAR FORMULA: C12H9O3-
MOLECULAR WEIGHT: 201.19806
SMILES: COC1=CC=C(C2=CC=CC=C21)C(=O)[O-]
Structure:
CAS RN: 215309-01-6
CAS Name: 3-(4-methyl-1-piperazinyl)benzoic acid
OPENEYE Name: 3-(4-methylpiperazin-1-yl)benzoic acid
IUPAC Name: 3-(4-methylpiperazin-1-yl)benzoic acid
SYSTEMATIC NAME: 3-(4-methylpiperazin-1-yl)benzoic acid
MOLECULAR FORMULA: C12H16N2O2
MOLECULAR WEIGHT: 220.26764
SMILES: CN1CCN(CC1)C2=CC=CC(=C2)C(=O)O
Structure:
CAS RN: 37812-51-4
CAS Name: 4-(4-morpholin-4-iumylmethyl)benzonitrile
OPENEYE Name: 4-(morpholin-4-ium-4-ylmethyl)benzonitrile
IUPAC Name: 4-(morpholin-4-ium-4-ylmethyl)benzonitrile
SYSTEMATIC NAME: 4-(morpholin-4-ium-4-ylmethyl)benzenecarbonitrile
MOLECULAR FORMULA: C12H15N2O+
MOLECULAR WEIGHT: 203.2603
SMILES: C1COCC[NH+]1CC2=CC=C(C=C2)C#N
Structure:
CAS RN: 38869-47-5
CAS Name: 1-(4-methoxyphenyl)piperazin-4-ium
OPENEYE Name: 1-(4-methoxyphenyl)piperazin-4-ium
IUPAC Name: 1-(4-methoxyphenyl)piperazin-4-ium
SYSTEMATIC NAME: 1-(4-methoxyphenyl)piperazin-4-ium
MOLECULAR FORMULA: C11H17N2O+
MOLECULAR WEIGHT: 193.26548
SMILES: COC1=CC=C(C=C1)N2CC[NH2+]CC2
Structure:
CAS RN: 577-56-0
CAS Name: 2-acetylbenzoate
OPENEYE Name: 2-acetylbenzoate
IUPAC Name: 2-acetylbenzoate
SYSTEMATIC NAME: 2-ethanoylbenzoate
MOLECULAR FORMULA: C9H7O3-
MOLECULAR WEIGHT: 163.15008
SMILES: CC(=O)C1=CC=CC=C1C(=O)[O-]
Structure:
CAS RN: 4066-41-5
CAS Name: 5-acetyl-2-thiophenecarboxylate
OPENEYE Name: 5-acetylthiophene-2-carboxylate
IUPAC Name: 5-acetylthiophene-2-carboxylate
SYSTEMATIC NAME: 5-ethanoylthiophene-2-carboxylate
MOLECULAR FORMULA: C7H5O3S-
MOLECULAR WEIGHT: 169.1778
SMILES: CC(=O)C1=CC=C(S1)C(=O)[O-]
Structure:
CAS RN: 3337-86-8
CAS Name: 4-quinazolinethiolate
OPENEYE Name: quinazoline-4-thiolate
IUPAC Name: quinazoline-4-thiolate
SYSTEMATIC NAME: quinazoline-4-thiolate
MOLECULAR FORMULA: C8H5N2S-
MOLECULAR WEIGHT: 161.2037
SMILES: C1=CC=C2C(=C1)C(=NC=N2)[S-]
Structure:
CAS RN: 89-41-8
CAS Name: 4-methoxy-3-nitrobenzoate
OPENEYE Name: 4-methoxy-3-nitro-benzoate
IUPAC Name: 4-methoxy-3-nitrobenzoate
SYSTEMATIC NAME: 4-methoxy-3-nitro-benzoate
MOLECULAR FORMULA: C8H6NO5-
MOLECULAR WEIGHT: 196.13694
SMILES: COC1=C(C=C(C=C1)C(=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 1531-80-2
CAS Name: 2-(phenylmethylthio)benzoate
OPENEYE Name: 2-benzylsulfanylbenzoate
IUPAC Name: 2-benzylsulfanylbenzoate
SYSTEMATIC NAME: 2-(phenylmethylsulfanyl)benzoate
MOLECULAR FORMULA: C14H11O2S-
MOLECULAR WEIGHT: 243.30094
SMILES: C1=CC=C(C=C1)CSC2=CC=CC=C2C(=O)[O-]
Structure:
CAS RN: 59642-21-6
CAS Name: 3-[[(4-nitrophenyl)-oxomethyl]amino]propanoate
OPENEYE Name: 3-[(4-nitrobenzoyl)amino]propanoate
IUPAC Name: 3-[(4-nitrobenzoyl)amino]propanoate
SYSTEMATIC NAME: 3-[(4-nitrophenyl)carbonylamino]propanoate
MOLECULAR FORMULA: C10H9N2O5-
MOLECULAR WEIGHT: 237.18886
SMILES: C1=CC(=CC=C1C(=O)NCCC(=O)[O-])[N+](=O)[O-]
Structure:
CAS RN: 2510-36-3
CAS Name: 3,5-dimethyl-4-isoxazolecarboxylate
OPENEYE Name: 3,5-dimethylisoxazole-4-carboxylate
IUPAC Name: 3,5-dimethyl-1,2-oxazole-4-carboxylate
SYSTEMATIC NAME: 3,5-dimethyl-1,2-oxazole-4-carboxylate
MOLECULAR FORMULA: C6H6NO3-
MOLECULAR WEIGHT: 140.11674
SMILES: CC1=C(C(=NO1)C)C(=O)[O-]
Structure:
CAS RN: 2555-20-6
CAS Name: 8-methoxy-2-oxo-1-benzopyran-3-carboxylate
OPENEYE Name: 8-methoxy-2-oxo-chromene-3-carboxylate
IUPAC Name: 8-methoxy-2-oxochromene-3-carboxylate
SYSTEMATIC NAME: 8-methoxy-2-oxidanylidene-chromene-3-carboxylate
MOLECULAR FORMULA: C11H7O5-
MOLECULAR WEIGHT: 219.17028
SMILES: COC1=CC=CC2=C1OC(=O)C(=C2)C(=O)[O-]
Structure:
CAS RN: 27115-49-7
CAS Name: 2-[[(3-methylphenyl)-oxomethyl]amino]acetate
OPENEYE Name: 2-[(3-methylbenzoyl)amino]acetate
IUPAC Name: 2-[(3-methylbenzoyl)amino]acetate
SYSTEMATIC NAME: 2-[(3-methylphenyl)carbonylamino]ethanoate
MOLECULAR FORMULA: C10H10NO3-
MOLECULAR WEIGHT: 192.1913
SMILES: CC1=CC=CC(=C1)C(=O)NCC(=O)[O-]
Structure:
CAS RN: 617-10-7
CAS Name: 2-[[(3-nitrophenyl)-oxomethyl]amino]acetate
OPENEYE Name: 2-[(3-nitrobenzoyl)amino]acetate
IUPAC Name: 2-[(3-nitrobenzoyl)amino]acetate
SYSTEMATIC NAME: 2-[(3-nitrophenyl)carbonylamino]ethanoate
MOLECULAR FORMULA: C9H7N2O5-
MOLECULAR WEIGHT: 223.16228
SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NCC(=O)[O-]
Structure:
CAS RN: 34581-19-6
CAS Name: 2-[4-(2-methylpropyl)-1-piperazinyl]ethanol
OPENEYE Name: 2-(4-isobutylpiperazin-1-yl)ethanol
IUPAC Name: 2-[4-(2-methylpropyl)piperazin-1-yl]ethanol
SYSTEMATIC NAME: 2-[4-(2-methylpropyl)piperazin-1-yl]ethanol
MOLECULAR FORMULA: C10H22N2O
MOLECULAR WEIGHT: 186.29448
SMILES: CC(C)CN1CCN(CC1)CCO
Structure:
CAS RN: 27612-67-5
CAS Name: 2-(4-prop-2-enyl-1-piperazinyl)ethanol
OPENEYE Name: 2-(4-allylpiperazin-1-yl)ethanol
IUPAC Name: 2-(4-prop-2-enylpiperazin-1-yl)ethanol
SYSTEMATIC NAME: 2-(4-prop-2-enylpiperazin-1-yl)ethanol
MOLECULAR FORMULA: C9H18N2O
MOLECULAR WEIGHT: 170.25202
SMILES: C=CCN1CCN(CC1)CCO
Structure:
CAS RN: 103069-50-7
CAS Name: 2-(4-propan-2-yl-1-piperazinyl)ethanol
OPENEYE Name: 2-(4-isopropylpiperazin-1-yl)ethanol
IUPAC Name: 2-(4-propan-2-ylpiperazin-1-yl)ethanol
SYSTEMATIC NAME: 2-(4-propan-2-ylpiperazin-1-yl)ethanol
MOLECULAR FORMULA: C9H20N2O
MOLECULAR WEIGHT: 172.2679
SMILES: CC(C)N1CCN(CC1)CCO
Structure:
CAS RN: 79410-20-1
CAS Name: 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylate
OPENEYE Name: 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylate
IUPAC Name: 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylate
SYSTEMATIC NAME: 1,3,5-trimethylcyclohexane-1,3,5-tricarboxylate
MOLECULAR FORMULA: C12H15O6-3
MOLECULAR WEIGHT: 255.2439
SMILES: CC1(CC(CC(C1)(C)C(=O)[O-])(C)C(=O)[O-])C(=O)[O-]
Structure:
CAS RN: 40932-60-3
CAS Name: 2,3,5-trichloro-6-hydroxybenzoate
OPENEYE Name: 2,3,5-trichloro-6-hydroxy-benzoate
IUPAC Name: 2,3,5-trichloro-6-hydroxybenzoate
SYSTEMATIC NAME: 2,3,5-tris(chloranyl)-6-oxidanyl-benzoate
MOLECULAR FORMULA: C7H2Cl3O3-
MOLECULAR WEIGHT: 240.44798
SMILES: C1=C(C(=C(C(=C1Cl)Cl)C(=O)[O-])O)Cl
Structure:
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