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 Formula	C₁₈H₂₀N₄O₅
Molecular Weight	372.4 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	372.14336975 g/mol
Monoisotopic Mass	372.14336975 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	524
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

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