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Also known as: 212322-56-0, 3-[(3-amino-4-methylaminobenzoyl)pyridin-2-ylamino]propionic acid ethyl ester, Ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate, 3-[(3-amino-4-methylamino-benzoyl)-pyridin-2-yl-amino]-propionic acid ethyl ester, Mfcd09833624, N-[3-amino-4-(methylamino)benzoyl]-n-2-pyridinyl-beta-alanine ethyl ester
Molecular Formula
C18H22N4O3
Molecular Weight
342.4  g/mol
InChI Key
PCPATNZTKBOKOY-UHFFFAOYSA-N

CAS 212322-56-0
1 2D Structure

CAS 212322-56-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate
2.1.2 InChI
InChI=1S/C18H22N4O3/c1-3-25-17(23)9-11-22(16-6-4-5-10-21-16)18(24)13-7-8-15(20-2)14(19)12-13/h4-8,10,12,20H,3,9,11,19H2,1-2H3
2.1.3 InChI Key
PCPATNZTKBOKOY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 212322-56-0

2. 3-[(3-amino-4-methylaminobenzoyl)pyridin-2-ylamino]propionic Acid Ethyl Ester

3. Ethyl 3-[[3-amino-4-(methylamino)benzoyl]-pyridin-2-ylamino]propanoate

4. 3-[(3-amino-4-methylamino-benzoyl)-pyridin-2-yl-amino]-propionic Acid Ethyl Ester

5. Mfcd09833624

6. N-[3-amino-4-(methylamino)benzoyl]-n-2-pyridinyl-beta-alanine Ethyl Ester

7. Ethyl 3-[3-amino-4-(methylamino)-n-(2-pyridyl)benzamido]propionate

8. Ethyl3-(3-amino-4-(methylamino)-n-(pyridin-2-yl)benzamido)propanoate

9. Ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(2-pyridyl)amino]propanoate

10. 3-((3-amino-4-methylaminobenzoyl)pyridin-2-ylamino)propionic Acid Ethyl Ester

11. Ethyl 3-[[3-amino-4-(methylamino)benzoyl]-(2-pyridyl)amino]propanoate (n-[3-amino-4-(methylamino)benzoyl]-n-2-pyridinyl-beta-alanine Ethyl Ester)

12. Schembl1269634

13. Dtxsid70475140

14. Bcp21335

15. Cs-m1650

16. Sc3941

17. Zinc22011563

18. Akos005266717

19. Ethyl 3-[[3-amino-4-(methylamino)benzoyl](pyridin-2-yl)amino]propionate

20. Ethyl N-[3-amino-4-(methylamino)benzoyl]-n-pyridin-2-yl-beta-alaninate

21. Ac-6224

22. Am84737

23. 3-[(3-amino-4-methylamino-benzoyl)pyridin-2-yl-amino]-propionic Acid Ethyl Ester

24. Ds-11466

25. Sy047653

26. Db-004036

27. A4590

28. Bb 0260124

29. E1033

30. Ft-0648483

31. 322a560

32. A1-00096

33. Q-102526

34. Ethyl 3-(3-amino-4-(methylamino)-n-(pyridin-2-yl) Benzamido)propanoate

35. Ethyl 3-[3-amino-4-methylamino-n-(pyridin-2-yl)benzamido]propanoate

36. Ethyl 3-{[3-amino-4-(methylamino)benzoyl](pyridin-2-yl)amino}propanoate

37. Ethyl N-[3-amino-4-(methylamino) Benzoyl]-n-pyridin-2-yl-beta-alaninate

38. Ethyl-3-[(3-amino-4-methylaminobenzoyl)-n-(2 Pyridinyl)amino]propanoate

39. Ethyl-3-[(3-amino-4-methylaminobenzoyl)-n-(2-pyridinyl)amino]propanoate

40. N-[3-amino-4-(methylamino)benzoyl]-n-(2-pyridyl)-beta-alanine Ethyl Ester

41. 3-[3-amino-4-(methylamino)-n-(2-pyridyl)benzamido]propionic Acid Ethyl Ester

42. 3-amino-4-methylamino-benzoic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)-amide

43. 3-amino-4-methylamino-benzoic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

44. 3-amino-4-methylaminobenzoic Acid-n-(2-pyridyl)-n-(2-ethoxycarbonylethyl)amide

45. Ethyl-3-[(3 -amino-4-methylaminobenzoyl)-n-(pyridin-2-yl)-amino]propanoate

2.3 Create Date
2007-01-09
3 Chemical and Physical Properties
Molecular Weight 342.4 g/mol
Molecular Formula C18H22N4O3
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass342.16919058 g/mol
Monoisotopic Mass342.16919058 g/mol
Topological Polar Surface Area97.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity446
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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