[2-[(2-methoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[(2-methoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[(2-methoxyphenyl)methylamino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(o-anisylamino)ethyl] ester Formula: C23H27N3O6 MolecularWeight: 441.47698

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1CNC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=CC=C1CNC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O6/c1-31-21-9-5-4-8-18(21)15-24-22(27)16-32-23(28)17-10-11-19(20(14-17)26(29)30)25-12-6-2-3-7-13-25/h4-5,8-11,14H,2-3,6-7,12-13,15-16H2,1H3,(H,24,27)