[1-oxidanylidene-1-[4-(phenylmethyl)piperazin-1-yl]propan-2-yl] 2-methyl-3-nitro-benzoate

Systemtic Name: [1-oxidanylidene-1-[4-(phenylmethyl)piperazin-1-yl]propan-2-yl] 2-methyl-3-nitro-benzoate Openeye Name: [2-(4-benzylpiperazin-1-yl)-1-methyl-2-oxo-ethyl] 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid [1-oxo-1-[4-(phenylmethyl)-1-piperazinyl]propan-2-yl] ester IUPAC Name: [1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid [2-(4-benzylpiperazino)-2-keto-1-methyl-ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC(C)C(=O)N2CCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC(C)C(=O)N2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H25N3O5/c1-16-19(9-6-10-20(16)25(28)29)22(27)30-17(2)21(26)24-13-11-23(12-14-24)15-18-7-4-3-5-8-18/h3-10,17H,11-15H2,1-2H3