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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25N3O5/c26-21(23-15-17-8-4-3-5-9-17)16-30-22(27)18-10-11-19(20(14-18)25(28)29)24-12-6-1-2-7-13-24/h3-5,8-11,14H,1-2,6-7,12-13,15-16H2,(H,23,26)