ethanedioic acid; N-[2-(3-phenethyl-1,3-diazinan-1-yl)ethyl]aniline; hydrate

Systemtic Name: ethanedioic acid; N-[2-(3-phenethyl-1,3-diazinan-1-yl)ethyl]aniline; hydrate Openeye Name: oxalic acid; N-[2-(3-phenethylhexahydropyrimidin-1-yl)ethyl]aniline; hydrate CAS Name: oxalic acid; N-[2-(3-phenethyl-1,3-diazinan-1-yl)ethyl]aniline; hydrate IUPAC Name: oxalic acid; N-[2-(3-phenethyl-1,3-diazinan-1-yl)ethyl]aniline; hydrate Traditional Name: oxalic acid; 2-(3-phenethylhexahydropyrimidin-1-yl)ethyl-phenyl-amine; hydrate Formula: C22H31N3O5 MolecularWeight: 417.49864

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CN(C1)CCNC2=CC=CC=C2)CCC3=CC=CC=C3.C(=O)(C(=O)O)O.O

Isomeric SMILES

C1CN(CN(C1)CCNC2=CC=CC=C2)CCC3=CC=CC=C3.C(=O)(C(=O)O)O.O

InChI

InChI=1S/C20H27N3.C2H2O4.H2O/c1-3-8-19(9-4-1)12-16-22-14-7-15-23(18-22)17-13-21-20-10-5-2-6-11-20;3-1(4)2(5)6;/h1-6,8-11,21H,7,12-18H2;(H,3,4)(H,5,6);1H2