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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 2156-27-6, Cofrel, Benproperine [inn], 1-(2-(2-benzylphenoxy)-1-methylethyl)piperidine, 3aa6iz48yk, 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine

Molecular Formula

C₂₁H₂₇NO

Molecular Weight

309.4 g/mol

InChI Key

JTUQXGZRVLWBCR-UHFFFAOYSA-N

FDA UNII

3AA6IZ48YK

1 2D Structure

Benproperine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[1-(2-benzylphenoxy)propan-2-yl]piperidine

2.1.2 InChI

InChI=1S/C21H27NO/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3

2.1.3 InChI Key

JTUQXGZRVLWBCR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3

2.2 Other Identifiers

2.2.1 UNII

3AA6IZ48YK

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (+)-benproperine

2. (-)-benproperine

3. (r)-benproperine

4. (s)-benproperine

5. 1-((1r)-1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-piperidine

6. 1-((1s)-1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-piperidine

7. 1-(1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-piperidine And 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate) (2:1)

8. 1-(2-(2-benzylphenoxy)-1-methylethyl)piperidine

9. 1-(2-(2-benzylphenoxy)-1-methylethyl)piperidine Monophosphate

10. 1-(o-benzylphenoxy)-2-piperidinopropane Phosphate

11. Asa 158-5

12. Asa 158-5 Free Base

13. Asa-158-5

14. Asa-158-5 Free Base

15. Asa-1585 Pamoate

16. Benproperine Embonate

17. Benproperine Pamoate

18. Benproperine Phosphate

19. Benproperine Trihydrogen Phosphate

20. Benproperine, (+)-

21. Benproperine, (-)-

22. Benproperine, (r)-

23. Benproperine, (s)-

24. Cofrel

25. Piperidine, 1-((1r)-1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-

26. Piperidine, 1-((1s)-1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-

27. Pirexyl

28. Tussafug

2.3.2 Depositor-Supplied Synonyms

1. 2156-27-6

2. Cofrel

3. Benproperine [inn]

4. 1-(2-(2-benzylphenoxy)-1-methylethyl)piperidine

5. 3aa6iz48yk

6. 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine

7. Benproperine (inn)

8. Asa 158/5 [as Phosphate]

9. Piperidine,1-[1-methyl-2-[2-(phenylmethyl)phenoxy]ethyl]-

10. 1-(1-(2-benzylphenoxy)propan-2-yl)piperidine

11. Benproperinum [inn-latin]

12. Bemproperina [inn-spanish]

13. Bemproperina

14. Benproperin

15. Benproperinum

16. Benproper-inum

17. Cofrel (tn)

18. Brn 1258822

19. Benproperine [mi]

20. Unii-3aa6iz48yk

21. Benproperine [mart.]

22. Benproperine [who-dd]

23. Schembl142207

24. Chembl2105910

25. Asa 158/5 Free Base

26. Asa-158/5 Free Base

27. Chebi:94380

28. 1-(2-(2-benzilfenossi)-1-metiletil)-piperidina [italian]

29. Dtxsid10862853

30. 1-(1-methyl-2-((alpha-phenyl-o-tolyl)oxy)ethyl)piperidine

31. Piperidine, 1-(1-methyl-2-(2-(phenylmethyl)phenoxy)ethyl)-

32. Piperidine, 1-(1-methyl-2-((alpha-phenyl-o-tolyl)oxy)ethyl)-

33. Akos015962139

34. Db13309

35. Mrf-0000197

36. Ac-15848

37. Ft-0707238

38. D07512

39. Ab00698314-05

40. 1-(2-(2-benzilfenossi)-1-metiletil)-piperidina

41. 5-20-02-00159 (beilstein Handbook Reference)

42. Q818139

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₇NO
Molecular Weight	309.4 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	309.209264485 g/mol
Monoisotopic Mass	309.209264485 g/mol
Topological Polar Surface Area	12.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	320
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1