3-[[2-[(1S)-1-azanylpropyl]-5,6-dimethyl-benzimidazol-1-yl]methyl]benzoic acid

Systemtic Name: 3-[[2-[(1S)-1-azanylpropyl]-5,6-dimethyl-benzimidazol-1-yl]methyl]benzoic acid Openeye Name: 3-[[2-[(1S)-1-aminopropyl]-5,6-dimethyl-benzimidazol-1-yl]methyl]benzoic acid CAS Name: 3-[[2-[(1S)-1-aminopropyl]-5,6-dimethyl-1-benzimidazolyl]methyl]benzoic acid IUPAC Name: 3-[[2-[(1S)-1-aminopropyl]-5,6-dimethylbenzimidazol-1-yl]methyl]benzoic acid Traditional Name: 3-[[2-[(1S)-1-aminopropyl]-5,6-dimethyl-benzimidazol-1-yl]methyl]benzoic acid Formula: C20H23N3O2 MolecularWeight: 337.41552

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C1=NC2=C(N1CC3=CC=CC(=C3)C(=O)O)C=C(C(=C2)C)C)N

Isomeric SMILES

CC[C@@H](C1=NC2=C(N1CC3=CC=CC(=C3)C(=O)O)C=C(C(=C2)C)C)N

InChI

InChI=1S/C20H23N3O2/c1-4-16(21)19-22-17-8-12(2)13(3)9-18(17)23(19)11-14-6-5-7-15(10-14)20(24)25/h5-10,16H,4,11,21H2,1-3H3,(H,24,25)/t16-/m0/s1