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

Systemtic Name: [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxidanylidene-ethyl] 4-(methylamino)-3-nitro-benzoate Openeye Name: [2-[4-(m-tolylmethyl)piperazin-1-yl]-2-oxo-ethyl] 4-(methylamino)-3-nitro-benzoate CAS Name: 4-(methylamino)-3-nitrobenzoic acid [2-[4-[(3-methylphenyl)methyl]-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate Traditional Name: 4-(methylamino)-3-nitro-benzoic acid [2-keto-2-[4-(3-methylbenzyl)piperazino]ethyl] ester Formula: C22H26N4O5 MolecularWeight: 426.46564

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)COC(=O)C3=CC(=C(C=C3)NC)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)COC(=O)C3=CC(=C(C=C3)NC)[N+](=O)[O-]

InChI

InChI=1S/C22H26N4O5/c1-16-4-3-5-17(12-16)14-24-8-10-25(11-9-24)21(27)15-31-22(28)18-6-7-19(23-2)20(13-18)26(29)30/h3-7,12-13,23H,8-11,14-15H2,1-2H3