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Also known as: 3543-74-6, Ethyl 4-(5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate, Ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate, [1-methyl-5-bis(2'-hydroxyethyl)aminobenzimidazolyl-2]butanoic acid ethyl ester, 5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzimidazole-2-butanoic acid ethyl ester, Aul5nuy9i0
Molecular Formula
C18H27N3O4
Molecular Weight
349.4  g/mol
InChI Key
SJYOJVBTSZGDQH-UHFFFAOYSA-N
FDA UNII
AUL5NUY9I0

CAS 3543-74-6
1 2D Structure

CAS 3543-74-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate
2.1.2 InChI
InChI=1S/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-13-14(7-8-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3
2.1.3 InChI Key
SJYOJVBTSZGDQH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N(CCO)CCO
2.2 Other Identifiers
2.2.1 UNII
AUL5NUY9I0
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 3543-74-6

2. Ethyl 4-(5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate

3. Ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoate

4. [1-methyl-5-bis(2'-hydroxyethyl)aminobenzimidazolyl-2]butanoic Acid Ethyl Ester

5. 5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzimidazole-2-butanoic Acid Ethyl Ester

6. Aul5nuy9i0

7. 4-{5-[bis-(2-hydroxy-ethyl)-amino]-1-methyl-1h-benzoimidazol-2-yl}-butyric Acid Ethyl Ester

8. Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzimidazole-2-butanoate

9. 1h-benzimidazole-2-butanoic Acid, 5-(bis(2-hydroxyethyl)amino)-1-methyl-, Ethyl Ester

10. 4-(5-(bis(2-hydroxyethyl)amino)-1-methylbenzimidazol-2-yl)butanoic Acid Ethyl Ester

11. Ethyl 4-{5-[bis(2-hydroxyethyl)amino]-1-methyl-1h-benzimidazol-2-yl}butanoate

12. 1h-benzimidazole-2-butanoic Acid, 5-[bis(2-hydroxyethyl)amino]-1-methyl-, Ethyl Ester

13. 4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]butanoic Acid Ethyl Ester

14. Ethyl 4-[5-[bis(2-hydroxyethyl)amino]-1-methyl-1h-benzimidazol-2-yl]butanoate

15. 4-(5-[bis-(2-hydroxy-ethyl)-amino]-1-methyl-1h-benzoimidazol-2-yl)-butyric Acid Ethyl Ester

16. Unii-aul5nuy9i0

17. 1h-benzimidazole-2-butanoicacid, 5-[bis(2-hydroxyethyl)amino]-1-methyl-, Ethyl Ester

18. Schembl365881

19. Bendamustine Related Impurity 1

20. Dtxsid00517744

21. Bcp06804

22. Mfcd09840918

23. Zinc22062714

24. Akos015917969

25. Bendamustine Related Compound C [usp]

26. Ac-6923

27. As-19143

28. 2-nitro-4-methoxycarbonylbenzoicacid

29. Am20090667

30. Cs-0137734

31. Ft-0671562

32. F15054

33. Bendamustine Related Compound C [usp-rs]

34. 543b746

35. A851849

36. Bendamustine Related Compound C [usp Impurity]

37. [1-methyl-5-bis(2\'-hydroxyethyl)aminobenzimidazolyl-2]butanoic Acid Ethyl Ester

38. 1-methyl-5-bis(2'-hydroxyethyl)aminobenzimidazolyl-2]butanoic Acid Ethyl Ester

39. 1-methyl-5-bis(2-hydroxyethyl)aminobenzimidazolyl-2-butanoic Ethyl Ester

40. Ethyl4-(5-(bis(2-hydroxyethyl)amino)-1-methyl-1h-benzo[d]imidazol-2-yl)butanoate

41. 4-{5-[bis-(2-hydroxy-ethyl)-amino]-1-methyl-1h-benzimidazol-2-yl}-butyric Acid Ethyl Ester

2.4 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 349.4 g/mol
Molecular Formula C18H27N3O4
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass349.20015635 g/mol
Monoisotopic Mass349.20015635 g/mol
Topological Polar Surface Area87.8 Ų
Heavy Atom Count25
Formal Charge0
Complexity404
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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