1-[2-(piperazin-1-yl)ethyl]-3-(propan-2-yl)urea

• ChemBase ID: 268235
• Molecular Formular: C10H22N4O
• Molecular Mass: 214.30788
• Monoisotopic Mass: 214.17936134
• SMILES: C(=O)(NC(C)C)NCCN1CCNCC1
• Canonical SMILES: CC(NC(=O)NCCN1CCNCC1)C
• InChI: InChI=1S/C10H22N4O/c1-9(2)13-10(15)12-5-8-14-6-3-11-4-7-14/h9,11H,3-8H2,1-2H3,(H2,12,13,15)
• InChIKey: GBWHAGCINQEHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperazin-1-yl)ethyl]-3-(propan-2-yl)urea
• IUPAC Traditional name: 3-isopropyl-1-[2-(piperazin-1-yl)ethyl]urea
• Synonyms: 1-[2-(piperazin-1-yl)ethyl]-3-(propan-2-yl)urea

Database IDs

• MDL Number: MFCD12084211
• PubChem SID: 164324145
• PubChem CID: 43600356

CALCULATED PROPERTIES

• Polar Surface Area: 56.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.509052
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.7961915
• LogD (pH = 7.4): -2.4774678
• Log P: -0.66038257
• Molar Refractivity: 60.8779 cm^3
• Polarizability: 23.81946 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.365

Product Information

• Purity: 95%