N-[(4-methoxyphenyl)methyl]-N-{2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}acetamide

• ChemBase ID: 202441
• Molecular Formular: C25H41NO3
• Molecular Mass: 403.59794
• Monoisotopic Mass: 403.30864418
• SMILES: N(C(=O)C)(Cc1ccc(cc1)OC)CCC1(CC(OCC1)C(C)C)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)CCC1(CCOC(C1)C(C)C)CCC(C)C
• InChI: InChI=1S/C25H41NO3/c1-19(2)11-12-25(14-16-29-24(17-25)20(3)4)13-15-26(21(5)27)18-22-7-9-23(28-6)10-8-22/h7-10,19-20,24H,11-18H2,1-6H3
• InChIKey: MUPWDPMVVFJZEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-N-{2-[4-(3-methylbutyl)-2-(propan-2-yl)oxan-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[2-isopropyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-[(4-methoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164258351
• PubChem CID: 3487095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9971094
• LogD (pH = 7.4): 4.99711
• Log P: 4.99711
• Molar Refractivity: 119.5477 cm^3
• Polarizability: 47.170227 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds