3-[2,2-dichloro-1-(diethylamino)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea

• ChemBase ID: 81322
• Molecular Formular: C19H19Cl4N3O2
• Molecular Mass: 463.18506
• Monoisotopic Mass: 461.02313758
• SMILES: N(=C(\C(Cl)Cl)/N(CC)CC)\C(=O)Nc1ccccc1Oc1ccc(cc1Cl)Cl
• Canonical SMILES: CCN(/C(=N/C(=O)Nc1ccccc1Oc1ccc(cc1Cl)Cl)/C(Cl)Cl)CC
• InChI: InChI=1S/C19H19Cl4N3O2/c1-3-26(4-2)18(17(22)23)25-19(27)24-14-7-5-6-8-16(14)28-15-10-9-12(20)11-13(15)21/h5-11,17H,3-4H2,1-2H3,(H,24,27)
• InChIKey: UEMAQLWUHCQEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,2-dichloro-1-(diethylamino)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea
• IUPAC Traditional name: 3-[2,2-dichloro-1-(diethylamino)ethylidene]-1-[2-(2,4-dichlorophenoxy)phenyl]urea
• Synonyms: N-[2,2-dichloro-1-(diethylamino)ethylidene]-N'-[2-(2,4-dichlorophenoxy)phenyl]urea

Database IDs

• MDL Number: MFCD00121189
• PubChem SID: 162068441
• PubChem CID: 5708798

CALCULATED PROPERTIES

• Acid pKa: 9.815579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7268295
• LogD (pH = 7.4): 5.7252684
• Log P: 5.72685
• Molar Refractivity: 116.5355 cm^3
• Polarizability: 44.134125 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false