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

Systemtic Name: [2-[2-cyanoethyl(phenyl)amino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[N-(2-cyanoethyl)anilino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[N-(2-cyanoethyl)anilino]-2-keto-ethyl] ester Formula: C24H26N4O5 MolecularWeight: 450.48704

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H26N4O5/c25-13-8-16-27(20-9-4-3-5-10-20)23(29)18-33-24(30)19-11-12-21(22(17-19)28(31)32)26-14-6-1-2-7-15-26/h3-5,9-12,17H,1-2,6-8,14-16,18H2