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Chemistry

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Also known as: 78718-52-2, Benexate [inn], Benzyl 2-((trans-4-(guanidinomethyl)cyclohexanecarbonyl)oxy)benzoate, Benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate, O3pr2x907m, Benexate (inn)
Molecular Formula
C23H27N3O4
Molecular Weight
409.5  g/mol
InChI Key
IAXUQWSLRKIRFR-UHFFFAOYSA-N
FDA UNII
O3PR2X907M

Benexate
1 2D Structure

Benexate

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate
2.1.2 InChI
InChI=1S/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)
2.1.3 InChI Key
IAXUQWSLRKIRFR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3
2.2 Other Identifiers
2.2.1 UNII
O3PR2X907M
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Benexate (trans)tosyl Salt

2. Benzyl 2-((4-guanidinomethyl)cyclohexylcarbonyloxy)benzoate

2.3.2 Depositor-Supplied Synonyms

1. 78718-52-2

2. Benexate [inn]

3. Benzyl 2-((trans-4-(guanidinomethyl)cyclohexanecarbonyl)oxy)benzoate

4. Benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate

5. O3pr2x907m

6. Benexate (inn)

7. Benexato

8. Benzyl Salicylate, Trans-4-(guanidinomethyl)cyclohexanecarboxylate

9. Benexatum [latin]

10. Benexato [spanish]

11. Benexatum

12. Benzyl 2-((4-(guanidinomethyl)cyclohexane-1-carbonyl)oxy)benzoate

13. 345948-48-3

14. Unii-o3pr2x907m

15. Benexate [who-dd]

16. Schembl904389

17. Schembl904390

18. Schembl9099564

19. Chembl2104696

20. Dtxsid80868488

21. Chebi:177854

22. Zinc100042499

23. Zinc250643992

24. Benzoic Acid, 2-(((4-(((aminoiminomethyl)amino)methyl)cyclohexyl)carbonyl)oxy)-, Phenylmethyl Ester, Trans-

25. Db-056328

26. Ft-0602884

27. D07506

28. A914790

29. Q4887561

30. Benzyl 2-((1r,4r)-4-(guanidinomethyl)cyclohexanecarbonyloxy)benzoate

31. Benzyl 2-({[4-(carbamimidamidomethyl)cyclohexyl]carbonyl}oxy)benzoate

2.4 Create Date
2005-03-25
3 Chemical and Physical Properties
Molecular Weight 409.5 g/mol
Molecular Formula C23H27N3O4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass409.20015635 g/mol
Monoisotopic Mass409.20015635 g/mol
Topological Polar Surface Area117 Ų
Heavy Atom Count30
Formal Charge0
Complexity591
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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