CAS 1474-02-8

Chemistry

Chemistry

Also known as: 1474-02-8, Benzyl fentanyl, N-(1-benzylpiperidin-4-yl)-n-phenylpropionamide, N-(1-benzylpiperidin-4-yl)-n-phenylpropanamide, N-benzylfentanyl, 9bv2d1a57h

Molecular Formula

C₂₁H₂₆N₂O

Molecular Weight

322.4 g/mol

InChI Key

POQDXIFVWVZVML-UHFFFAOYSA-N

FDA UNII

9BV2D1A57H

Benzylfentanyl (R-4129) is a fentanyl analog opioid that was on the list of Schedule I drugs in America in 1985 due to its structural similarity to fentanyl. In 2010 it was removed from the list after it was found to have minimal opioid activity. Benzylfentanyl has a Ki of 213nM at the mu opioid receptor, binding around 200x less strongly than fentanyl itself.

1 2D Structure

CAS 1474-02-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1-benzylpiperidin-4-yl)-N-phenylpropanamide

2.1.2 InChI

InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3

2.1.3 InChI Key

POQDXIFVWVZVML-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3

2.2 Other Identifiers

2.2.1 UNII

9BV2D1A57H

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Benzylfentanyl Hydrochloride

2.3.2 Depositor-Supplied Synonyms

1. 1474-02-8

2. Benzyl Fentanyl

3. N-(1-benzylpiperidin-4-yl)-n-phenylpropionamide

4. N-(1-benzylpiperidin-4-yl)-n-phenylpropanamide

5. N-benzylfentanyl

6. 9bv2d1a57h

7. Nsc-73402

8. N-(1-benzyl-4-piperidinyl)-n-phenylpropanamide

9. Propanamide, N-phenyl-n-(1-benzyl-4-piperidinyl)-

10. Propanamide, N-phenyl-n-(1-(phenylmethyl)-4-piperidinyl)-

11. Propanamide, N-phenyl-n-[1-(phenylmethyl)-4-piperidinyl]-

12. Ncgc00247689-01

13. Nsc 73402

14. Unii-9bv2d1a57h

15. R 4129

16. Dea 9818

17. Nsc73402

18. Einecs 216-014-7

19. Fentanyl Methyl Analog

20. 1-benzyl-4-(n-phenylpropionamido)piperidine

21. Chembl172155

22. Schembl6045571

23. Dtxsid00163705

24. Fentanyl Related Compound F

25. Amy10844

26. Zinc4808161

27. Akos015917921

28. Ccg-279476

29. Db09182

30. N-(1-benzyl-4-piperidinyl)propionanilide

31. Db-012482

32. R-4129

33. N-(1-benzyl-4-piperidinyl)-n-phenylpropionamide

34. An-651/14405020

35. Fentanyl Citrate Impurity H [ep Impurity]

36. Fentanyl Related Compound F [usp Impurity]

37. N-(1-benzyl-4-piperidinyl)-n-phenylpropanamide #

38. Q15634056

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₆N₂O
Molecular Weight	322.4 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	322.204513457 g/mol
Monoisotopic Mass	322.204513457 g/mol
Topological Polar Surface Area	23.6 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	377
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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