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

Systemtic Name: (2-oxidanylidene-2-phenylazanyl-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (2-anilino-2-oxo-ethyl) 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (2-anilino-2-oxoethyl) ester IUPAC Name: (2-anilino-2-oxoethyl) 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-anilino-2-keto-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)OCC(=O)NC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c25-20(22-17-8-4-3-5-9-17)15-29-21(26)16-10-11-18(19(14-16)24(27)28)23-12-6-1-2-7-13-23/h3-5,8-11,14H,1-2,6-7,12-13,15H2,(H,22,25)