CAS 1307233-94-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-[[2-(chloromethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

2.1.2 InChI

InChI=1S/C20H21ClN4O3/c1-3-28-19(26)9-11-25(17-6-4-5-10-22-17)20(27)14-7-8-16-15(12-14)23-18(13-21)24(16)2/h4-8,10,12H,3,9,11,13H2,1-2H3

2.1.3 InChI Key

ATDFBDBECQOWSX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CCl)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1307233-94-8

2. Ethyl 3-[[2-(chloromethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

3. Ec 936-788-6

4. Schembl6848023

5. Dtxsid60680640

6. Mfcd23135630

7. Zinc85224182

8. Akos016006788

9. Ethyl N-[2-(chloromethyl)-1-methyl-1h-benzimidazole-5-carbonyl]-n-pyridin-2-yl-beta-alaninate

10. 3-((2-chloromethyl-1-methyl-1h-benzimidazole-5-carbonyl)-pyridine-2-yl-amino)-propionic Acid Ethyl Ester

11. As-10349

12. Db-129858

13. Cs-0361472

14. Ft-0697536

15. A854921

16. Beta-alanine, N-[[2-(chloromethyl)-1-methyl-1h-benzimidazol-5-yl]carbonyl]-n-2-pyridinyl-, Ethyl Ester

2.3 Create Date

2011-06-13

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₁ClN₄O₃
Molecular Weight	400.9 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	77.3
Heavy Atom Count	28
Formal Charge	0
Complexity	550
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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