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Also known as: 429659-01-8, Dabigatran impurity 14, Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl](pyridin-2-yl)amino]propanoate, Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate, Ethyl3-(4-(methylamino)-3-nitro-n-(pyridin-2-yl)benzamido)propanoate, Ethyl 3-(4-(methylamino)-3-nitro-n-(pyridin-2-yl)benzamido) propanoate
Molecular Formula
C18H20N4O5
Molecular Weight
372.4  g/mol
InChI Key
FYSFQBXGCDIVMA-UHFFFAOYSA-N

CAS 429659-01-8
1 2D Structure

CAS 429659-01-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 3-[[4-(methylamino)-3-nitrobenzoyl]-pyridin-2-ylamino]propanoate
2.1.2 InChI
InChI=1S/C18H20N4O5/c1-3-27-17(23)9-11-21(16-6-4-5-10-20-16)18(24)13-7-8-14(19-2)15(12-13)22(25)26/h4-8,10,12,19H,3,9,11H2,1-2H3
2.1.3 InChI Key
FYSFQBXGCDIVMA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC(=C(C=C2)NC)[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 429659-01-8

2. Dabigatran Impurity 14

3. Ethyl 3-[[4-(methylamino)-3-nitrobenzoyl](pyridin-2-yl)amino]propanoate

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

5. Ethyl3-(4-(methylamino)-3-nitro-n-(pyridin-2-yl)benzamido)propanoate

6. Ethyl 3-(4-(methylamino)-3-nitro-n-(pyridin-2-yl)benzamido) Propanoate

7. Ethyl N-[4-(methylamino)-3-nitrobenzoyl]-n-pyridin-2-yl-ss-alaninate

8. Schembl327138

9. Dtxsid501025573

10. Bcp12900

11. Cs-m2455

12. Mfcd09833623

13. Zinc22011559

14. Akos015924422

15. Ac-7904

16. As-72447

17. Db-004037

18. J-520801

19. Ethyl 3-(4-(methylamino)-3-nitro-n-(pyridin-2yl)benzamido)propanoate

20. N-[4-(methylamino)-3-nitrobenzoyl]-n-(2-pyridyl)-beta-alanine Ethyl Ester

21. Ethyl 3-{1-[4-(methylamino)-3-nitrophenyl]-n-(pyridin-2-yl)formamido}propanoate

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 372.4 g/mol
Molecular Formula C18H20N4O5
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count8
Exact Mass372.14336975 g/mol
Monoisotopic Mass372.14336975 g/mol
Topological Polar Surface Area117 Ų
Heavy Atom Count27
Formal Charge0
Complexity524
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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