3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide hydrochloride

• ChemBase ID: 33520
• Molecular Formular: C15H20Cl2N4O2
• Molecular Mass: 359.2509
• Monoisotopic Mass: 358.09633126
• SMILES: n1c(noc1CCl)c1cc(C(=O)N(CCN(C)C)C)ccc1.Cl
• Canonical SMILES: ClCc1onc(n1)c1cccc(c1)C(=O)N(CCN(C)C)C.Cl
• InChI: InChI=1S/C15H19ClN4O2.ClH/c1-19(2)7-8-20(3)15(21)12-6-4-5-11(9-12)14-17-13(10-16)22-18-14;/h4-6,9H,7-8,10H2,1-3H3;1H
• InChIKey: FHNMPULCBPVRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide hydrochloride
• IUPAC Traditional name: 3-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-(dimethylamino)ethyl]-N-methylbenzamide hydrochloride
• Synonyms: 3-[5-(Chloromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-(di methylamino)ethyl]-N-methylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD12026840
• PubChem SID: 160996827
• PubChem CID: 46736924

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.69867253
• LogD (pH = 7.4): 1.0840552
• Log P: 2.1838737
• Molar Refractivity: 98.17 cm^3
• Polarizability: 32.97082 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false