ethanedioic acid; 3-[[4-[2-(2-methylphenyl)ethyl]azepan-1-yl]methyl]-1H-pyrazin-2-one

Systemtic Name: ethanedioic acid; 3-[[4-[2-(2-methylphenyl)ethyl]azepan-1-yl]methyl]-1H-pyrazin-2-one Openeye Name: 3-[[4-[2-(o-tolyl)ethyl]azepan-1-yl]methyl]-1H-pyrazin-2-one; oxalic acid CAS Name: 3-[[4-[2-(2-methylphenyl)ethyl]-1-azepanyl]methyl]-1H-pyrazin-2-one; oxalic acid IUPAC Name: 3-[[4-[2-(2-methylphenyl)ethyl]azepan-1-yl]methyl]-1H-pyrazin-2-one; oxalic acid Traditional Name: 3-[[4-[2-(o-tolyl)ethyl]azepan-1-yl]methyl]-1H-pyrazin-2-one; oxalic acid Formula: C22H29N3O5 MolecularWeight: 415.48276

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CCC2CCCN(CC2)CC3=NC=CNC3=O.C(=O)(C(=O)O)O

Isomeric SMILES

CC1=CC=CC=C1CCC2CCCN(CC2)CC3=NC=CNC3=O.C(=O)(C(=O)O)O

InChI

InChI=1S/C20H27N3O.C2H2O4/c1-16-5-2-3-7-18(16)9-8-17-6-4-13-23(14-10-17)15-19-20(24)22-12-11-21-19;3-1(4)2(5)6/h2-3,5,7,11-12,17H,4,6,8-10,13-15H2,1H3,(H,22,24);(H,3,4)(H,5,6)