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

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-nitro-4-[(phenylmethyl)amino]benzoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 4-(benzylamino)-3-nitro-benzoate CAS Name: 3-nitro-4-[(phenylmethyl)amino]benzoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 4-(benzylamino)-3-nitrobenzoate Traditional Name: 4-(benzylamino)-3-nitro-benzoic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H25N3O5/c26-21(24-12-6-1-2-7-13-24)16-30-22(27)18-10-11-19(20(14-18)25(28)29)23-15-17-8-4-3-5-9-17/h3-5,8-11,14,23H,1-2,6-7,12-13,15-16H2