ethanedioic acid; 1-methyl-2-[[4-(phenylmethyl)piperazin-1-yl]methyl]quinazolin-4-one; hydrate

Systemtic Name: ethanedioic acid; 1-methyl-2-[[4-(phenylmethyl)piperazin-1-yl]methyl]quinazolin-4-one; hydrate Openeye Name: 2-[(4-benzylpiperazin-1-yl)methyl]-1-methyl-quinazolin-4-one; oxalic acid; hydrate CAS Name: 1-methyl-2-[[4-(phenylmethyl)-1-piperazinyl]methyl]-4-quinazolinone; oxalic acid; hydrate IUPAC Name: 2-[(4-benzylpiperazin-1-yl)methyl]-1-methylquinazolin-4-one; oxalic acid; hydrate Traditional Name: 2-[(4-benzylpiperazino)methyl]-1-methyl-quinazolin-4-one; oxalic acid; hydrate Formula: C23H28N4O6 MolecularWeight: 456.49162

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=CC=CC=C2C(=O)N=C1CN3CCN(CC3)CC4=CC=CC=C4.C(=O)(C(=O)O)O.O

Isomeric SMILES

CN1C2=CC=CC=C2C(=O)N=C1CN3CCN(CC3)CC4=CC=CC=C4.C(=O)(C(=O)O)O.O

InChI

InChI=1S/C21H24N4O.C2H2O4.H2O/c1-23-19-10-6-5-9-18(19)21(26)22-20(23)16-25-13-11-24(12-14-25)15-17-7-3-2-4-8-17;3-1(4)2(5)6;/h2-10H,11-16H2,1H3;(H,3,4)(H,5,6);1H2