[2-[(4-chlorophenyl)methylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [2-[(4-chlorophenyl)methylamino]-2-oxidanylidene-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [2-[(4-chlorophenyl)methylamino]-2-oxo-ethyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [2-[(4-chlorobenzyl)amino]-2-keto-ethyl] ester Formula: C22H24ClN3O5 MolecularWeight: 445.89606

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24ClN3O5/c23-18-8-5-16(6-9-18)14-24-21(27)15-31-22(28)17-7-10-19(20(13-17)26(29)30)25-11-3-1-2-4-12-25/h5-10,13H,1-4,11-12,14-15H2,(H,24,27)