N-[bis(2H3)methyl(2H3)phenyl]-2-[ethyl(propyl)amino]butanamide hydrochloride

• ChemBase ID: 168790
• Molecular Formular: C17H29ClN2O
• Molecular Mass: 312.87796
• Monoisotopic Mass: 312.19684124
• SMILES: c1ccc(c(c1C)NC(=O)C(N(CCC)CC)CC)C.Cl
• Canonical SMILES: CCCN(C(C(=O)Nc1c(C)cccc1C)CC)CC.Cl
• InChI: InChI=1S/C17H28N2O.ClH/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5;/h9-11,15H,6-8,12H2,1-5H3,(H,18,20);1H
• InChIKey: LMWQQUMMGGIGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[bis(^2H₃)methyl(^2H₃)phenyl]-2-[ethyl(propyl)amino]butanamide hydrochloride
• IUPAC Traditional name: N-[bis(^2H₃)methyl(^2H₃)phenyl]-2-[ethyl(propyl)amino]butanamide hydrochloride
• Synonyms: N-(2,6-dimethylphenyl-d9)-2-(ethylpropylamino)butanamide Hydrochloride; (±)-N-(2,6-dimethylphenyl-d9)-2-(ethylpropylamino)butanamide Monohydrochloride; Duranest-d9; Duranest-d9 Hydrochloride; W 19053-d9; Etidocaine-d9 Hydrochloride

Database IDs

• PubChem SID: 162262922
• PubChem CID: 71316679

CALCULATED PROPERTIES

• Acid pKa: 13.624083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5118179
• LogD (pH = 7.4): 3.2457027
• Log P: 4.4567223
• Molar Refractivity: 87.4715 cm^3
• Polarizability: 33.349915 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E932702

A labelled local anesthetic amide used during surgical procedures and during labor in pregnancies.

REFERENCES

• Akerman,S.B.A.: Br. J. Anaesth., 47, 923 (1975)
• Willdeck-Lund, G. et al.: Acta Anaesth. Scand., 23, 78 (1975)
• Morgan, D. et al.: Eur. J. Clin. Pharmacol., 13, 365 (1975)