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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-])C

InChI

InChI=1S/C23H27N3O5/c1-16-7-9-19(17(2)13-16)24-22(27)15-31-23(28)18-8-10-20(21(14-18)26(29)30)25-11-5-3-4-6-12-25/h7-10,13-14H,3-6,11-12,15H2,1-2H3,(H,24,27)