N-[(3,4-dimethoxyphenyl)methyl]-N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}acetamide

• ChemBase ID: 202437
• Molecular Formular: C25H41NO4
• Molecular Mass: 419.59734
• Monoisotopic Mass: 419.3035588
• SMILES: N(C(=O)C)(Cc1cc(c(cc1)OC)OC)CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C)CCC1(CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C25H41NO4/c1-19(2)10-11-25(13-15-30-24(4,5)18-25)12-14-26(20(3)27)17-21-8-9-22(28-6)23(16-21)29-7/h8-9,16,19H,10-15,17-18H2,1-7H3
• InChIKey: IPJPDPQLCHANHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}acetamide

Database IDs

• PubChem SID: 164258347
• PubChem CID: 3648528

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2325196
• LogD (pH = 7.4): 4.23252
• Log P: 4.23252
• Molar Refractivity: 121.6535 cm^3
• Polarizability: 47.83914 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds