4-(5-{[cyclohexyl(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride

• ChemBase ID: 33478
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: n1c(noc1CN(C1CCCCC1)C)c1ccc(C=O)cc1.Cl
• Canonical SMILES: O=Cc1ccc(cc1)c1noc(n1)CN(C1CCCCC1)C.Cl
• InChI: InChI=1S/C17H21N3O2.ClH/c1-20(15-5-3-2-4-6-15)11-16-18-17(19-22-16)14-9-7-13(12-21)8-10-14;/h7-10,12,15H,2-6,11H2,1H3;1H
• InChIKey: GPZDTSDJIKREMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[cyclohexyl(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride
• IUPAC Traditional name: 4-(5-{[cyclohexyl(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride
• Synonyms: 4-(5-{[Cyclohexyl(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzaldehyde hydrochloride

Database IDs

• MDL Number: MFCD12026819
• PubChem SID: 160996785
• PubChem CID: 46736918

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.629047
• LogD (pH = 7.4): 3.2814455
• Log P: 3.6516094
• Molar Refractivity: 97.5531 cm^3
• Polarizability: 33.137104 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false