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Chemistry

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Also known as: 78273-80-0, Desacetyl-tzu-0460, 2-hydroxy-n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide, Iv9vht3yum, Roxatidine (inn), Roxatidine [inn]

Molecular Formula

C₁₇H₂₆N₂O₃

Molecular Weight

306.4 g/mol

InChI Key

BCCREUFCSIMJFS-UHFFFAOYSA-N

FDA UNII

IV9VHT3YUM

1 2D Structure

Roxatidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide

2.1.2 InChI

InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)

2.1.3 InChI Key

BCCREUFCSIMJFS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CO

2.2 Other Identifiers

2.2.1 UNII

IV9VHT3YUM

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Roxatidine Acetate

2. Roxatidine Acetate Hydrochloride

3. Roxiwas

4. Zarocs

2.3.2 Depositor-Supplied Synonyms

1. 78273-80-0

2. Desacetyl-tzu-0460

3. 2-hydroxy-n-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide

4. Iv9vht3yum

5. Roxatidine (inn)

6. Roxatidine [inn]

7. Roxatidine [inn:ban]

8. Unii-iv9vht3yum

9. 2-hydroxy-n-(3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)acetamide

10. 2-hydroxy-n-{3-[3-(1-piperidinylmethyl)phenoxy]propyl}acetamide

11. 2-hydroxy-n-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)acetamide

12. Roxit (tn)

13. 2-hydroxy-n-[3-[3-(1-piperidylmethyl)phenoxy]propyl]acetamide

14. Roxatidine [vandf]

15. Schembl1394

16. Roxatidine [who-dd]

17. Chembl4802233

18. Dtxsid30228937

19. Bcp13552

20. Zinc1541892

21. Acetamide, 2-hydroxy-n-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-

22. Mfcd00871807

23. Akos015896584

24. Sy293181

25. Hy-137941

26. Cs-0143056

27. Ft-0756141

28. D08494

29. 273r800

30. L012909

31. Q415039

32. Sr-01000944538

33. Sr-01000944538-1

34. N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]hydroxyacetamide

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₆N₂O₃
Molecular Weight	306.4 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Exact Mass	306.19434270 g/mol
Monoisotopic Mass	306.19434270 g/mol
Topological Polar Surface Area	61.8 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	319
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Histamine H2 Antagonists

Drugs that selectively bind to but do not activate histamine H2 receptors, thereby blocking the actions of histamine. Their clinically most important action is the inhibition of acid secretion in the treatment of gastrointestinal ulcers. Smooth muscle may also be affected. Some drugs in this class have strong effects in the central nervous system, but these actions are not well understood. (See all compounds classified as Histamine H2 Antagonists.)

Anti-Ulcer Agents

Various agents with different action mechanisms used to treat or ameliorate PEPTIC ULCER or irritation of the gastrointestinal tract. This has included ANTIBIOTICS to treat HELICOBACTER INFECTIONS; HISTAMINE H2 ANTAGONISTS to reduce GASTRIC ACID secretion; and ANTACIDS for symptomatic relief. (See all compounds classified as Anti-Ulcer Agents.)

4.2 ATC Code

A - Alimentary tract and metabolism

A02 - Drugs for acid related disorders

A02B - Drugs for peptic ulcer and gastro-oesophageal reflux disease (gord)

A02BA - H2-receptor antagonists

A02BA06 - Roxatidine

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