ethanedioic acid; [4-[(2-methylphenyl)methyl]piperazin-1-yl]-pyridin-3-yl-methanone

Systemtic Name: ethanedioic acid; [4-[(2-methylphenyl)methyl]piperazin-1-yl]-pyridin-3-yl-methanone Openeye Name: [4-(o-tolylmethyl)piperazin-1-yl]-(3-pyridyl)methanone; oxalic acid CAS Name: [4-[(2-methylphenyl)methyl]-1-piperazinyl]-(3-pyridinyl)methanone; oxalic acid IUPAC Name: [4-[(2-methylphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone; oxalic acid Traditional Name: [4-(2-methylbenzyl)piperazino]-(3-pyridyl)methanone; oxalic acid Formula: C20H23N3O5 MolecularWeight: 385.41372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2CCN(CC2)C(=O)C3=CN=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=CC=CC=C1CN2CCN(CC2)C(=O)C3=CN=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C18H21N3O.C2H2O4/c1-15-5-2-3-6-17(15)14-20-9-11-21(12-10-20)18(22)16-7-4-8-19-13-16;3-1(4)2(5)6/h2-8,13H,9-12,14H2,1H3;(H,3,4)(H,5,6)