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

Systemtic Name: ethanedioic acid; 2-(3-methylphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone Openeye Name: 2-(3-methylphenoxy)-1-[4-(3-pyridylmethyl)piperazin-1-yl]ethanone; oxalic acid CAS Name: 2-(3-methylphenoxy)-1-[4-(3-pyridinylmethyl)-1-piperazinyl]ethanone; oxalic acid IUPAC Name: 2-(3-methylphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone; oxalic acid Traditional Name: 2-(3-methylphenoxy)-1-[4-(3-pyridylmethyl)piperazino]ethanone; oxalic acid Formula: C21H25N3O6 MolecularWeight: 415.4397

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)CC3=CN=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)CC3=CN=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C19H23N3O2.C2H2O4/c1-16-4-2-6-18(12-16)24-15-19(23)22-10-8-21(9-11-22)14-17-5-3-7-20-13-17;3-1(4)2(5)6/h2-7,12-13H,8-11,14-15H2,1H3;(H,3,4)(H,5,6)