[1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-(3-cyanoanilino)-1-methyl-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [1-(3-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-(3-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C23H24N4O5 MolecularWeight: 436.46046

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC(=C1)C#N)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C(=O)NC1=CC=CC(=C1)C#N)OC(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C23H24N4O5/c1-16(22(28)25-19-8-6-7-17(13-19)15-24)32-23(29)18-9-10-20(21(14-18)27(30)31)26-11-4-2-3-5-12-26/h6-10,13-14,16H,2-5,11-12H2,1H3,(H,25,28)