3-methoxy-4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde

• ChemBase ID: 17516
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1(c(cc(cc1)C=O)OC)OCC(=O)N1CCC(CC1)C
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C16H21NO4/c1-12-5-7-17(8-6-12)16(19)11-21-14-4-3-13(10-18)9-15(14)20-2/h3-4,9-10,12H,5-8,11H2,1-2H3
• InChIKey: FVFCOLBNSXNYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzaldehyde
• Synonyms: 3-Methoxy-4-[2-(4-methyl-piperidin-1-yl)-2-oxo-ethoxy]-benzaldehyde

Database IDs

• MDL Number: MFCD06621395
• PubChem SID: 160980823
• PubChem CID: 2213907

CALCULATED PROPERTIES

• Acid pKa: 16.582085
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6261836
• LogD (pH = 7.4): 1.6261836
• Log P: 1.6261836
• Molar Refractivity: 79.9592 cm^3
• Polarizability: 30.647154 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false