3-ethyl-3-(2-hydroxyethyl)-1-phenylurea

• ChemBase ID: 239583
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(Nc1ccccc1)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)Nc1ccccc1)CC
• InChI: InChI=1S/C11H16N2O2/c1-2-13(8-9-14)11(15)12-10-6-4-3-5-7-10/h3-7,14H,2,8-9H2,1H3,(H,12,15)
• InChIKey: BZKDYAKOQWQTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-(2-hydroxyethyl)-1-phenylurea
• IUPAC Traditional name: 3-ethyl-3-(2-hydroxyethyl)-1-phenylurea
• Synonyms: 3-ethyl-3-(2-hydroxyethyl)-1-phenylurea

Database IDs

• MDL Number: MFCD00088191
• PubChem SID: 164295493
• PubChem CID: 3428578

CALCULATED PROPERTIES

• Acid pKa: 13.40948
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9914687
• LogD (pH = 7.4): 0.9914683
• Log P: 0.9914687
• Molar Refractivity: 60.432 cm^3
• Polarizability: 22.48952 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.83

Product Information

• Purity: 95%