(3,4-dipropoxyphenyl)urea

• ChemBase ID: 235499
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: C(=O)(Nc1cc(c(cc1)OCCC)OCCC)N
• Canonical SMILES: CCCOc1cc(ccc1OCCC)NC(=O)N
• InChI: InChI=1S/C13H20N2O3/c1-3-7-17-11-6-5-10(15-13(14)16)9-12(11)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H3,14,15,16)
• InChIKey: CIRRQJUMSZMYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dipropoxyphenyl)urea
• IUPAC Traditional name: 3,4-dipropoxyphenylurea
• Synonyms: N-(3,4-dipropoxyphenyl)urea

Database IDs

• MDL Number: MFCD06340106
• PubChem SID: 164291409
• PubChem CID: 2125357

CALCULATED PROPERTIES

• Acid pKa: 13.926853
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3207288
• LogD (pH = 7.4): 2.3207288
• Log P: 2.3207288
• Molar Refractivity: 71.0693 cm^3
• Polarizability: 26.913824 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.748

Product Information

• Purity: 95%