[2-oxidanylidene-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[4-[anilino(oxo)methyl]-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-oxo-2-[4-(phenylcarbamoyl)piperazin-1-yl]ethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-keto-2-[4-(phenylcarbamoyl)piperazino]ethyl] ester Formula: C21H22N4O6 MolecularWeight: 426.42258

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C(=O)OCC(=O)N2CCN(CC2)C(=O)NC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)C(=O)OCC(=O)N2CCN(CC2)C(=O)NC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O6/c1-15-13-16(7-8-18(15)25(29)30)20(27)31-14-19(26)23-9-11-24(12-10-23)21(28)22-17-5-3-2-4-6-17/h2-8,13H,9-12,14H2,1H3,(H,22,28)