4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)-N-phenyl-piperazine-1-carboxamide hydrate

Systemtic Name: 4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)-N-phenyl-piperazine-1-carboxamide hydrate Openeye Name: 4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)-N-phenyl-piperazine-1-carboxamide hydrate CAS Name: 4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)-N-phenyl-1-piperazinecarboxamide hydrate IUPAC Name: 4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)-N-phenylpiperazine-1-carboxamide hydrate Traditional Name: 4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)-N-phenyl-piperazine-1-carboxamide hydrate Formula: C22H27N5O2 MolecularWeight: 393.48208

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC2C3=C(C1)C=CC=C3NC(=N2)N4CCN(CC4)C(=O)NC5=CC=CC=C5.O

Isomeric SMILES

C1CC2C3=C(C1)C=CC=C3NC(=N2)N4CCN(CC4)C(=O)NC5=CC=CC=C5.O

InChI

InChI=1S/C22H25N5O.H2O/c28-22(23-17-8-2-1-3-9-17)27-14-12-26(13-15-27)21-24-18-10-4-6-16-7-5-11-19(25-21)20(16)18;/h1-4,6,8-10,19H,5,7,11-15H2,(H,23,28)(H,24,25);1H2