N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 185288
• Molecular Formular: C27H37NO3
• Molecular Mass: 423.58758
• Monoisotopic Mass: 423.27734405
• SMILES: N(C(=O)CC)(CCC(C1CC(OCC1)(C)C)c1ccccc1)Cc1ccc(cc1)OC
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC)CCC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C27H37NO3/c1-5-26(29)28(20-21-11-13-24(30-4)14-12-21)17-15-25(22-9-7-6-8-10-22)23-16-18-31-27(2,3)19-23/h6-14,23,25H,5,15-20H2,1-4H3
• InChIKey: VQQSZBVUKRUMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N-[(4-methoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164241198
• PubChem CID: 2877776

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.035346
• LogD (pH = 7.4): 5.0353465
• Log P: 5.0353465
• Molar Refractivity: 126.2351 cm^3
• Polarizability: 49.406933 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