ethanedioic acid; 2-(3-methylphenoxy)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]ethanone

Systemtic Name: ethanedioic acid; 2-(3-methylphenoxy)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]ethanone Openeye Name: 2-(3-methylphenoxy)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]ethanone; oxalic acid CAS Name: 2-(3-methylphenoxy)-1-[4-[(3-nitrophenyl)methyl]-1-piperazinyl]ethanone; oxalic acid IUPAC Name: 2-(3-methylphenoxy)-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]ethanone; oxalic acid Traditional Name: 2-(3-methylphenoxy)-1-[4-(3-nitrobenzyl)piperazino]ethanone; oxalic acid Formula: C22H25N3O8 MolecularWeight: 459.4492

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O4.C2H2O4/c1-16-4-2-7-19(12-16)27-15-20(24)22-10-8-21(9-11-22)14-17-5-3-6-18(13-17)23(25)26;3-1(4)2(5)6/h2-7,12-13H,8-11,14-15H2,1H3;(H,3,4)(H,5,6)