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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 KDMF

1 KDMF

Synopsis

ACTIVE PHARMA INGREDIENTS

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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

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 Formula	C₂₃H₂₇N₃O₄
Molecular Weight	409.5 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	9
Exact Mass	409.20015635 g/mol
Monoisotopic Mass	409.20015635 g/mol
Topological Polar Surface Area	117 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	591
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