11-(1,4-dioxan-2-yl)-N-(4-methylphenyl)undecanamide

• ChemBase ID: 183435
• Molecular Formular: C22H35NO3
• Molecular Mass: 361.5182
• Monoisotopic Mass: 361.26169399
• SMILES: C(=O)(Nc1ccc(cc1)C)CCCCCCCCCCC1OCCOC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCCCCCCCCCC1COCCO1
• InChI: InChI=1S/C22H35NO3/c1-19-12-14-20(15-13-19)23-22(24)11-9-7-5-3-2-4-6-8-10-21-18-25-16-17-26-21/h12-15,21H,2-11,16-18H2,1H3,(H,23,24)
• InChIKey: NXDJFCQNKNCNCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(1,4-dioxan-2-yl)-N-(4-methylphenyl)undecanamide
• IUPAC Traditional name: 11-(1,4-dioxan-2-yl)-N-(4-methylphenyl)undecanamide

Database IDs

• PubChem SID: 164239345
• PubChem CID: 3761703

CALCULATED PROPERTIES

• Acid pKa: 14.568506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.473746
• LogD (pH = 7.4): 5.473746
• Log P: 5.473746
• Molar Refractivity: 107.4227 cm^3
• Polarizability: 41.569424 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds