methyl 3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: methyl 3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: methyl 3-nitro-5-[4-(o-tolylmethyl)piperazine-1-carbonyl]benzoate CAS Name: 3-[[4-[(2-methylphenyl)methyl]-1-piperazinyl]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[4-(2-methylbenzyl)piperazine-1-carbonyl]-5-nitro-benzoic acid methyl ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2CCN(CC2)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

CC1=CC=CC=C1CN2CCN(CC2)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C21H23N3O5/c1-15-5-3-4-6-16(15)14-22-7-9-23(10-8-22)20(25)17-11-18(21(26)29-2)13-19(12-17)24(27)28/h3-6,11-13H,7-10,14H2,1-2H3