1-(4-acetylphenyl)-3,3-diethylurea

• ChemBase ID: 256345
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)N(CC)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)C(=O)C)CC
• InChI: InChI=1S/C13H18N2O2/c1-4-15(5-2)13(17)14-12-8-6-11(7-9-12)10(3)16/h6-9H,4-5H2,1-3H3,(H,14,17)
• InChIKey: ZPLWLVOUNZGRFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)-3,3-diethylurea
• IUPAC Traditional name: 1-(4-acetylphenyl)-3,3-diethylurea
• Synonyms: N'-(4-acetylphenyl)-N,N-diethylurea

Database IDs

• MDL Number: MFCD07044008
• PubChem SID: 164312255
• PubChem CID: 28819552

CALCULATED PROPERTIES

• Acid pKa: 12.870134
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5960262
• LogD (pH = 7.4): 1.5960248
• Log P: 1.5960262
• Molar Refractivity: 69.2911 cm^3
• Polarizability: 25.600946 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.865

Product Information

• Purity: 95%