dibutyl({2-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino](2H4)ethyl})amine

• ChemBase ID: 163114
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: n1oc(nc1c1ccccc1)NCCN(CCCC)CCCC
• Canonical SMILES: CCCCN(CCCC)CCNc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H28N4O/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21)
• InChIKey: VYWQZAARVNRSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl({2-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino](^2H₄)ethyl})amine
• IUPAC Traditional name: dibutyl({2-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino](^2H₄)ethyl})amine
• Synonyms: 5-[[2-(Dibutylamino)ethyl-d4]amino]-3-phenyl-1,2,4-oxadiazole; N,N-Dibutyl-N'-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2-(ethane-d4)diamine; 3-Phenyl-5-[dibutylamino(ethyl-d4)amino]-1,2,4-oxadiazole; N1,N1-Dibutyl-N2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,2-(ethane-d4)diamine; Butalamine-d4

Database IDs

• PubChem SID: 162257249
• PubChem CID: 71314310

CALCULATED PROPERTIES

• Acid pKa: 8.2404995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4454197
• LogD (pH = 7.4): 2.8031456
• Log P: 3.6783803
• Molar Refractivity: 107.5186 cm^3
• Polarizability: 36.79854 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B689932

Labelled Butalamine, a vasodilator (peripheral) with local anesthetic effects. Butalamine has been shown to inhibit state 3 respiration and decrease ADP/O in rat liver.

REFERENCES

• Sterne, J. et al.: Therapi, 24, 735 (1969)
• Tine, J. et al.: Arzneim.-Forsch., 26, 1677 (1969)