CAS 136304-78-4

1 2D Structure

CAS 136304-78-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methylamino]benzoate

2.1.2 InChI

InChI=1S/C22H19N3O2/c1-27-22(26)19-7-4-8-20(24)21(19)25-14-15-9-11-16(12-10-15)18-6-3-2-5-17(18)13-23/h2-12,25H,14,24H2,1H3

2.1.3 InChI Key

LERUETMARSWZRK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC(=O)C1=C(C(=CC=C1)N)NCC2=CC=C(C=C2)C3=CC=CC=C3C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 136304-78-4

2. Methyl 3-amino-2-[[4-(2-cyanophenyl)phenyl]methylamino]benzoate

3. Methyl 3-amino-2-[[(2'-cyanobiphenyl-4-yl)methyl]amino]benzoate

4. Methyl 3-amino-2-{[(2'-cyanobiphenyl-4-yl)methyl]amino}benzoate

5. Schembl2927336

6. Dtxsid60576392

7. Methyl Ester Candersartan Reduzate

8. Bcp14163

9. Zinc34617168

10. Azilsartan Pharmaceutical Intermediate

11. Akos016000560

12. Ac-25905

13. As-82418

14. Ft-0696488

15. A848324

16. Methyl 3-amino-2-[(2'-cyanobiphenyl-4-yl)methylamino]benzoate

17. Methyl 3-amino-2-[[(2'-cyanobiphenyi-4-yl)methyl]amino]benzoate

18. 3-amino-2-[(2'-cyano-biphenyl-4-ylmethyl)-amino]-benzoic Acid Methyl Ester

19. 3-amino-2-[[(2'-cyano-4-biphenylyl)methyl]amino]benzoic Acid Methyl Ester

20. Methyl 3-amino-2-{[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]amino}benzoate

21. Methyl3-amino-2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)benzoate

2.3 Create Date

2007-02-12

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₁₉N₃O₂
Molecular Weight	357.4 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	357.147726857 g/mol
Monoisotopic Mass	357.147726857 g/mol
Topological Polar Surface Area	88.1 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	535
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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