3,4-bis(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)benzamide

• ChemBase ID: 167190
• Molecular Formular: C20H20Cl2N2O3
• Molecular Mass: 407.2904
• Monoisotopic Mass: 406.08509787
• SMILES: c1(c(cc(cc1)C(=O)Nc1c(cncc1Cl)Cl)OCC1CC1)OCC1CC1
• Canonical SMILES: O=C(c1ccc(c(c1)OCC1CC1)OCC1CC1)Nc1c(Cl)cncc1Cl
• InChI: InChI=1S/C20H20Cl2N2O3/c21-15-8-23-9-16(22)19(15)24-20(25)14-5-6-17(26-10-12-1-2-12)18(7-14)27-11-13-3-4-13/h5-9,12-13H,1-4,10-11H2,(H,23,24,25)
• InChIKey: YQDXYEVCMGROIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-bis(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)benzamide
• IUPAC Traditional name: 3,4-bis(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)benzamide
• Synonyms: 3,4-Di(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)benzamide; 3,4-Di(cyclopropylmethoxy) Roflumilast

Database IDs

• PubChem SID: 162261323
• PubChem CID: 71316004

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.300257
• LogD (pH = 7.4): 4.2464743
• Log P: 4.3013597
• Molar Refractivity: 105.8546 cm^3
• Polarizability: 40.51882 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 8.245801

DETAILS

Toronto Research Chemicals - D439370

3,4-Di(cyclopropylmethoxy) Roflumilast is an impurity of Roflumilast (R639700).