1-cyclohexyl-3-(3-phenylpropyl)urea

• ChemBase ID: 3826
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: c1ccccc1CCCNC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)NCCCc1ccccc1
• InChI: InChI=1S/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)
• InChIKey: HBTZVNKXMFGOOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(3-phenylpropyl)urea
• IUPAC Traditional name: 1-cyclohexyl-3-(3-phenylpropyl)urea
• Synonyms: N-Cyclohexyl-N'-(Propyl)Phenyl Urea

Database IDs

• PubChem SID: 46506245; 160967263
• PubChem CID: 4358

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.471505
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.3404915
• LogD (pH = 7.4): 3.3404918
• Log P: 3.3404918
• Molar Refractivity: 77.9188 cm^3
• Polarizability: 30.365408 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.37
• LOG S: -4.03
• Solubility (Water): 2.42e-02 g/l

DETAILS

DrugBank - DB04213

Drug information: experimental