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

Systemtic Name: [2-[[4-(cyanomethyl)phenyl]amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[4-(cyanomethyl)anilino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[4-(cyanomethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[4-(cyanomethyl)anilino]-2-keto-ethyl] ester Formula: C23H24N4O5 MolecularWeight: 436.46046

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=C(C=C3)CC#N)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=C(C=C3)CC#N)[N+](=O)[O-]

InChI

InChI=1S/C23H24N4O5/c24-12-11-17-5-8-19(9-6-17)25-22(28)16-32-23(29)18-7-10-20(21(15-18)27(30)31)26-13-3-1-2-4-14-26/h5-10,15H,1-4,11,13-14,16H2,(H,25,28)