1-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine

• ChemBase ID: 117556
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: N1(C(=O)C)CCN(c2ccc(NC(=N)N)cc2)CC1
• Canonical SMILES: NC(=N)Nc1ccc(cc1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C13H19N5O/c1-10(19)17-6-8-18(9-7-17)12-4-2-11(3-5-12)16-13(14)15/h2-5H,6-9H2,1H3,(H4,14,15,16)
• InChIKey: MSILSEAASITEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine
• IUPAC Traditional name: 1-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine
• Synonyms: N-[4-(4-acetylpiperazin-1-yl)phenyl]guanidine

Database IDs

• MDL Number: MFCD16653193
• PubChem SID: 162091097
• PubChem CID: 45496564

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.293397
• LogD (pH = 7.4): -2.2261095
• Log P: 0.1292966
• Molar Refractivity: 86.9417 cm^3
• Polarizability: 27.843643 Å^3
• Polar Surface Area: 85.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.356

Product Information

• Purity: 95+%