N-{3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]propanoyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide

• ChemBase ID: 198683
• Molecular Formular: C26H41NO4
• Molecular Mass: 431.60804
• Monoisotopic Mass: 431.3035588
• SMILES: N(C(=O)CCC1(CC(OCC1)(C)C)C(C)C)(C(=O)CC)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CCC(=O)N(C(=O)CCC1(CCOC(C1)(C)C)C(C)C)Cc1ccc(cc1)OC(C)C
• InChI: InChI=1S/C26H41NO4/c1-8-23(28)27(17-21-9-11-22(12-10-21)31-20(4)5)24(29)13-14-26(19(2)3)15-16-30-25(6,7)18-26/h9-12,19-20H,8,13-18H2,1-7H3
• InChIKey: DJQRMWXMCYDMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]propanoyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}propanamide
• IUPAC Traditional name: N-[(4-isopropoxyphenyl)methyl]-N-[3-(4-isopropyl-2,2-dimethyloxan-4-yl)propanoyl]propanamide

Database IDs

• PubChem SID: 164254593
• PubChem CID: 3490402

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.005679
• LogD (pH = 7.4): 5.005679
• Log P: 5.005679
• Molar Refractivity: 124.4071 cm^3
• Polarizability: 49.075935 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds