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Droxicainide hydrochloride

PubChem CID
3060807
Structure
Droxicainide hydrochloride_small.png
Droxicainide hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • Droxicainide hydrochloride
  • 149572-05-4
  • 2-Piperidinecarboxamide, N-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)-, monohydrochloride, (+-)-
  • S-1249
  • N-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)piperidine-2-carboxamide;hydrochloride
Molecular Weight
312.83 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Droxicainide hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
HOEt-DL-Pip-NHPh(2,6-diMe).HCl
Sequence
X

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-(2,6-dimethylphenyl)-1-(2-hydroxyethyl)piperidine-2-carboxamide;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C16H24N2O2.ClH/c1-12-6-5-7-13(2)15(12)17-16(20)14-8-3-4-9-18(14)10-11-19;/h5-7,14,19H,3-4,8-11H2,1-2H3,(H,17,20);1H
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

ZBNGGCXOSMHCEV-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC1=C(C(=CC=C1)C)NC(=O)C2CCCCN2CCO.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C16H25ClN2O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Other Identifiers

3.3.1 CAS

149572-05-4
78289-16-4

3.3.2 Deprecated CAS

78289-16-4

3.3.3 UNII

3.3.4 DSSTox Substance ID

3.3.5 Wikidata

3.4 Synonyms

3.4.1 MeSH Entry Terms

  • ALS 1249
  • ALS-1249
  • droxicainide
  • N-(2-hydroxyethyl)pipecolinyl-2,6-dimethylanilide
  • S 1249
  • S-1249

3.4.2 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
312.83 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
312.1604557 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
312.1604557 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
52.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
21
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
312
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Chemical Vendors

7 Toxicity

7.1 Toxicological Information

7.1.1 Acute Effects

8 Literature

8.1 Consolidated References

8.2 NLM Curated PubMed Citations

8.3 Chemical Co-Occurrences in Literature

8.4 Chemical-Disease Co-Occurrences in Literature

9 Patents

9.1 Depositor-Supplied Patent Identifiers

10 Classification

10.1 MeSH Tree

10.2 ChemIDplus

10.3 EPA DSSTox Classification

11 Information Sources

  1. ChemIDplus
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. EPA DSSTox
    N-(2,6-Dimethylphenyl)-1-(2-hydroxyethyl)piperidine-2-carboximidic acid--hydrogen chloride (1/1)
    https://comptox.epa.gov/dashboard/DTXSID00999642
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  3. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  4. Wikidata
    droxicainide hydrochloride
    https://www.wikidata.org/wiki/Q27271387
  5. PubChem
  6. Medical Subject Headings (MeSH)
    LICENSE
    Works produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.
    https://www.nlm.nih.gov/copyright.html
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