ethanedioic acid; 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone

Systemtic Name: ethanedioic acid; 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone Openeye Name: 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenyl-ethanone; oxalic acid CAS Name: 1-[4-[(4-nitrophenyl)methyl]-1-piperazinyl]-2-phenylethanone; oxalic acid IUPAC Name: 1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone; oxalic acid Traditional Name: 1-[4-(4-nitrobenzyl)piperazino]-2-phenyl-ethanone; oxalic acid Formula: C21H23N3O7 MolecularWeight: 429.42322

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

C1CN(CCN1CC2=CC=C(C=C2)[N+](=O)[O-])C(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C19H21N3O3.C2H2O4/c23-19(14-16-4-2-1-3-5-16)21-12-10-20(11-13-21)15-17-6-8-18(9-7-17)22(24)25;3-1(4)2(5)6/h1-9H,10-15H2;(H,3,4)(H,5,6)