2-chloro-N-[2,5-diethoxy-4-(morpholin-4-yl)phenyl]propanamide

• ChemBase ID: 255959
• Molecular Formular: C17H25ClN2O4
• Molecular Mass: 356.8444
• Monoisotopic Mass: 356.15028497
• SMILES: c1(cc(c(NC(=O)C(Cl)C)cc1OCC)OCC)N1CCOCC1
• Canonical SMILES: CCOc1cc(N2CCOCC2)c(cc1NC(=O)C(Cl)C)OCC
• InChI: InChI=1S/C17H25ClN2O4/c1-4-23-15-11-14(20-6-8-22-9-7-20)16(24-5-2)10-13(15)19-17(21)12(3)18/h10-12H,4-9H2,1-3H3,(H,19,21)
• InChIKey: ALZZKNXHCOMPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2,5-diethoxy-4-(morpholin-4-yl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2,5-diethoxy-4-(morpholin-4-yl)phenyl]propanamide
• Synonyms: 2-chloro-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide

Database IDs

• MDL Number: MFCD06357433
• PubChem SID: 164311869
• PubChem CID: 3688633

CALCULATED PROPERTIES

• Acid pKa: 12.308808
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6048808
• LogD (pH = 7.4): 2.604876
• Log P: 2.604881
• Molar Refractivity: 96.0948 cm^3
• Polarizability: 36.11971 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.697

Product Information

• Purity: 95%