(2-azanyl-2-oxidanylidene-1-phenyl-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (2-azanyl-2-oxidanylidene-1-phenyl-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (2-amino-2-oxo-1-phenyl-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (2-amino-2-oxo-1-phenylethyl) ester IUPAC Name: (2-amino-2-oxo-1-phenylethyl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-amino-2-keto-1-phenyl-ethyl) ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O5/c22-20(25)19(15-8-4-3-5-9-15)29-21(26)16-10-11-17(18(14-16)24(27)28)23-12-6-1-2-7-13-23/h3-5,8-11,14,19H,1-2,6-7,12-13H2,(H2,22,25)