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

Systemtic Name: [2-oxidanylidene-2-(phenethylamino)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-oxo-2-(phenethylamino)ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-oxo-2-(phenethylamino)ethyl] ester IUPAC Name: [2-oxo-2-(phenethylamino)ethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-keto-2-(phenethylamino)ethyl] ester Formula: C23H27N3O5 MolecularWeight: 425.47758

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O5/c27-22(24-13-12-18-8-4-3-5-9-18)17-31-23(28)19-10-11-20(21(16-19)26(29)30)25-14-6-1-2-7-15-25/h3-5,8-11,16H,1-2,6-7,12-15,17H2,(H,24,27)