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

• ChemBase ID: 203006
• Molecular Formular: C25H41NO3
• Molecular Mass: 403.59794
• Monoisotopic Mass: 403.30864418
• SMILES: N(C(=O)CC)(Cc1ccc(cc1)OC)CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC)CCC1(CCOC(C1)(C)C)CCC(C)C
• InChI: InChI=1S/C25H41NO3/c1-7-23(27)26(18-21-8-10-22(28-6)11-9-21)16-14-25(13-12-20(2)3)15-17-29-24(4,5)19-25/h8-11,20H,7,12-19H2,1-6H3
• InChIKey: KAQNEFINEASZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258916
• PubChem CID: 4663331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0907264
• LogD (pH = 7.4): 5.0907273
• Log P: 5.0907273
• Molar Refractivity: 119.8172 cm^3
• Polarizability: 47.170227 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds