CAS 212322-56-0

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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

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 Formula	C₁₈H₂₂N₄O₃
Molecular Weight	342.4 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	342.16919058 g/mol
Monoisotopic Mass	342.16919058 g/mol
Topological Polar Surface Area	97.6 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	446
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