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

Systemtic Name: ethanedioic acid; [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-3-yl-methanone Openeye Name: [4-(m-tolylmethyl)piperazin-1-yl]-(3-pyridyl)methanone; oxalic acid CAS Name: [4-[(3-methylphenyl)methyl]-1-piperazinyl]-(3-pyridinyl)methanone; oxalic acid IUPAC Name: [4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone; oxalic acid Traditional Name: [4-(3-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=C1)CN2CCN(CC2)C(=O)C3=CN=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=CC(=CC=C1)CN2CCN(CC2)C(=O)C3=CN=CC=C3.C(=O)(C(=O)O)O

InChI

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