3-(2-chloroacetyl)-1-(3,4-dipropoxyphenyl)urea

• ChemBase ID: 236711
• Molecular Formular: C15H21ClN2O4
• Molecular Mass: 328.79124
• Monoisotopic Mass: 328.11898484
• SMILES: C(=O)(NC(=O)CCl)Nc1cc(c(cc1)OCCC)OCCC
• Canonical SMILES: CCCOc1cc(ccc1OCCC)NC(=O)NC(=O)CCl
• InChI: InChI=1S/C15H21ClN2O4/c1-3-7-21-12-6-5-11(9-13(12)22-8-4-2)17-15(20)18-14(19)10-16/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,17,18,19,20)
• InChIKey: UWXXXWGALLMAFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetyl)-1-(3,4-dipropoxyphenyl)urea
• IUPAC Traditional name: 3-(2-chloroacetyl)-1-(3,4-dipropoxyphenyl)urea
• Synonyms: 2-chloro-N-{[(3,4-dipropoxyphenyl)amino]carbonyl}acetamide

Database IDs

• MDL Number: MFCD06345722
• PubChem SID: 164292621
• PubChem CID: 2117384

CALCULATED PROPERTIES

• Acid pKa: 9.925745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.846665
• LogD (pH = 7.4): 2.8454034
• Log P: 2.8466809
• Molar Refractivity: 85.3884 cm^3
• Polarizability: 32.559376 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.117

Product Information

• Purity: 95%