[(2S)-1-oxidanylidene-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(methylamino)-3-nitro-benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [(1S)-1-methyl-2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [(2S)-1-oxo-1-(4-phenyl-1-piperazinyl)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [(1S)-2-keto-1-methyl-2-(4-phenylpiperazino)ethyl] ester Formula: C21H24N4O5 MolecularWeight: 412.43906

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCN(CC1)C2=CC=CC=C2)OC(=O)C3=CC(=C(C=C3)NC)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N1CCN(CC1)C2=CC=CC=C2)OC(=O)C3=CC(=C(C=C3)NC)[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O5/c1-15(30-21(27)16-8-9-18(22-2)19(14-16)25(28)29)20(26)24-12-10-23(11-13-24)17-6-4-3-5-7-17/h3-9,14-15,22H,10-13H2,1-2H3/t15-/m0/s1