1-[(1S)-3-[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]-3-oxidanylidene-1-phenyl-propyl]urea

Systemtic Name: 1-[(1S)-3-[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]-3-oxidanylidene-1-phenyl-propyl]urea Openeye Name: [(1S)-3-[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenyl-propyl]urea CAS Name: [(1S)-3-[4-[(4-cyanophenyl)methyl]-1-piperazin-4-iumyl]-3-oxo-1-phenylpropyl]urea IUPAC Name: [(1S)-3-[4-[(4-cyanophenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]urea Traditional Name: [(1S)-3-[4-(4-cyanobenzyl)piperazin-4-ium-1-yl]-3-keto-1-phenyl-propyl]urea Formula: C22H26N5O2+ MolecularWeight: 392.47414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)CC(C3=CC=CC=C3)NC(=O)N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C(=O)C[C@@H](C3=CC=CC=C3)NC(=O)N

InChI

InChI=1S/C22H25N5O2/c23-15-17-6-8-18(9-7-17)16-26-10-12-27(13-11-26)21(28)14-20(25-22(24)29)19-4-2-1-3-5-19/h1-9,20H,10-14,16H2,(H3,24,25,29)/p+1/t20-/m0/s1