N-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 185094
• Molecular Formular: C27H37NO3
• Molecular Mass: 423.58758
• Monoisotopic Mass: 423.27734405
• SMILES: N(C(=O)CC)(Cc1ccc(cc1)OC)CCC1(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC)CCC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H37NO3/c1-5-25(29)28(20-23-11-13-24(30-4)14-12-23)17-15-27(16-18-31-26(2,3)21-27)19-22-9-7-6-8-10-22/h6-14H,5,15-21H2,1-4H3
• InChIKey: NLAFNXIXZAWYRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: N-[2-(4-benzyl-2,2-dimethyloxan-4-yl)ethyl]-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164241004
• PubChem CID: 2877794

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.048374
• LogD (pH = 7.4): 5.0483747
• Log P: 5.0483747
• Molar Refractivity: 126.1616 cm^3
• Polarizability: 49.32993 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds