4-{2-[(E)-[(3,4-dimethoxyphenyl)methylidene]amino]ethyl}-2-ethyl-2-methyloxan-4-ol

• ChemBase ID: 185013
• Molecular Formular: C19H29NO4
• Molecular Mass: 335.43786
• Monoisotopic Mass: 335.20965841
• SMILES: c1(c(ccc(c1)/C=N/CCC1(CC(OCC1)(CC)C)O)OC)OC
• Canonical SMILES: CCC1(C)OCCC(C1)(O)CC/N=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C19H29NO4/c1-5-18(2)14-19(21,9-11-24-18)8-10-20-13-15-6-7-16(22-3)17(12-15)23-4/h6-7,12-13,21H,5,8-11,14H2,1-4H3/b20-13+
• InChIKey: JPFVAGVFSAETKK-DEDYPNTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(E)-[(3,4-dimethoxyphenyl)methylidene]amino]ethyl}-2-ethyl-2-methyloxan-4-ol
• IUPAC Traditional name: 4-{2-[(E)-[(3,4-dimethoxyphenyl)methylidene]amino]ethyl}-2-ethyl-2-methyloxan-4-ol

Database IDs

• PubChem SID: 164240923
• PubChem CID: 3775540

CALCULATED PROPERTIES

• Acid pKa: 14.553847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5751936
• LogD (pH = 7.4): 1.9364204
• Log P: 2.08123
• Molar Refractivity: 95.626 cm^3
• Polarizability: 36.92318 Å^3
• Polar Surface Area: 60.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds