A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Bepotastine are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Bepotastine?

The molecule Bepotastine presents a molecular formula of C21H25ClN2O3 and its IUPAC name is 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid.

Bepotastine is a molecule that was first synthesized in 1992. It is a histamine H1 receptor antagonist, which means that it works by blocking the action of histamine. Histamine is a chemical that is released by the body in response to allergies and can cause symptoms like itching, swelling, and runny nose. Bepotastine is used to treat allergies and has been shown to be more effective than other antihistamines like diphenhydramine (Benadryl) and cetirizine (Zyrtec). It exists as an oral tablet, ophthalmic solution, and nasal spray..

3D structure

Cartesian coordinates

Geometry of Bepotastine in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing


Bepotastine YWGDOWXRIALTES-NRFANRHFSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC name4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
InChI codeInChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)/t21-/m0/s1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (+)-(S)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid
  • (+)-4-(((S)-p-Chloro-alpha-2-pyridylbenzyl)oxy)-1-piperidinebutyric acid
  • (S)-4-(4-((4-Chlorophenyl)(2-pyridil)methoxy)piperidino)butylic acid
  • (S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoic acid
  • (S)-4-(4-((4-Chlorophenyl)(pyridin-2-yl)methoxy)piperidin-1-yl)butanoicacid
  • (S)-4-[4-[(4-chlorophenyl)(2-pyridyl)-methoxy]piperidino]butanoic acid
  • (S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]-butanoic acid
  • (S)-4-[4-[(4-chlorophenyl)(2-pyridyl)methoxy]piperidino]butanoic acid
  • (s)-4-[4-[1-(4-chlorophenyl)-1-(2-pyridyl)methoxy]piperidin-1-yl]butyric acid
  • 1-Piperidinebutanoic acid, 4-((4-chlorophenyl)-2-pyridinylmethoxy)-
  • 1-Piperidinebutanoic acid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-
  • 1-Piperidinebutanoicacid, 4-[(S)-(4-chlorophenyl)-2-pyridinylmethoxy]-
  • 1-Piperidinebutyric acid, (+)-4-(((S)-p-chloro-2-pyridylbenzyl)oxy)-
  • 125602-71-3
  • 190786-43-7
  • 4-((4-Chlorophenyl)-2-pyridinylmethoxy)-1-piperidinebutanoic acid
  • 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-ium-1-yl]butanoate
  • 4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
  • 4-{4-[(S)-(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid
  • AB01565803_02
  • AC-26366
  • AM84655
  • AS-72863
  • Bepotastine
  • Bepotastine (USAN/INN)
  • Betotastine
  • CS-M1828
  • CS-M1895
  • D09705
  • D72208
  • GTPL7466
  • HY-I0021
  • HYD2U48IAS
  • J-519839
  • NCGC00386356-02
  • NCGC00386356-05
  • Q4890915
  • TQP0323
  • Tau 284
  • bepotastina
  • bepotastinum
  • s5940

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC602128
  • AKOS015913983
  • DTXSID90904947
  • CHEMBL1201758
  • CHEBI:71204
  • SCHEMBL29459

Physico-Chemical properties

IUPAC name4-[4-[(S)-(4-chlorophenyl)-pyridin-2-ylmethoxy]piperidin-1-yl]butanoic acid
Molecular formulaC21H25ClN2O3
Molecular weight388.888
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity109.52
Topological polar surface area62.7

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.