1-cyclohexyl-3-decylurea

• ChemBase ID: 3333
• Molecular Formular: C17H34N2O
• Molecular Mass: 282.46466
• Monoisotopic Mass: 282.26711372
• SMILES: C1CCCC(C1)NC(=O)NCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCNC(=O)NC1CCCCC1
• InChI: InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)
• InChIKey: LPXYBLIRYGCMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-decylurea
• IUPAC Traditional name: N-cyclohexyl-N'-decylurea
• Synonyms: N-Cyclohexyl-N'-Decylurea

Database IDs

• PubChem SID: 46505021; 160966774
• PubChem CID: 4359

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.552579
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.8740993
• LogD (pH = 7.4): 4.8740997
• Log P: 4.8740997
• Molar Refractivity: 85.4298 cm^3
• Polarizability: 33.66135 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.76
• LOG S: -4.76
• Solubility (Water): 4.89e-03 g/l

DETAILS

DrugBank - DB03677

Drug information: experimental