CAS 3543-74-6

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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

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 Formula	C₁₈H₂₇N₃O₄
Molecular Weight	349.4 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Exact Mass	349.20015635 g/mol
Monoisotopic Mass	349.20015635 g/mol
Topological Polar Surface Area	87.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	404
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