4-[4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)piperazin-1-yl]aniline dihydrate

Systemtic Name: 4-[4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)piperazin-1-yl]aniline dihydrate Openeye Name: 4-[4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)piperazin-1-yl]aniline dihydrate CAS Name: 4-[4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)-1-piperazinyl]aniline dihydrate IUPAC Name: 4-[4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)piperazin-1-yl]aniline dihydrate Traditional Name: [4-[4-(3a,4,5,6-tetrahydro-1H-perimidin-2-yl)piperazino]phenyl]amine dihydrate Formula: C21H29N5O2 MolecularWeight: 383.48726

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H25N5.2H2O/c22-16-7-9-17(10-8-16)25-11-13-26(14-12-25)21-23-18-5-1-3-15-4-2-6-19(24-21)20(15)18;;/h1,3,5,7-10,19H,2,4,6,11-14,22H2,(H,23,24);2*1H2