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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=CC=C1NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=CC=C1NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H27N3O5/c1-2-17-9-5-6-10-19(17)24-22(27)16-31-23(28)18-11-12-20(21(15-18)26(29)30)25-13-7-3-4-8-14-25/h5-6,9-12,15H,2-4,7-8,13-14,16H2,1H3,(H,24,27)