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

• ChemBase ID: 185520
• Molecular Formular: C20H31NO3
• Molecular Mass: 333.46504
• Monoisotopic Mass: 333.23039386
• SMILES: N(C(=O)CC)(Cc1ccc(cc1)OC)CCC1CC(OCC1)(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC)CCC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H31NO3/c1-5-19(22)21(15-17-6-8-18(23-4)9-7-17)12-10-16-11-13-24-20(2,3)14-16/h6-9,16H,5,10-15H2,1-4H3
• InChIKey: RORFEHRCSGKUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241430
• PubChem CID: 2877768

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1699543
• LogD (pH = 7.4): 3.169955
• Log P: 3.169955
• Molar Refractivity: 96.9905 cm^3
• Polarizability: 37.953655 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds