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1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one

PubChem CID
131986
Structure
1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one_small.png
1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one_3D_Structure.png
Molecular Formula
Synonyms
  • ENI4D82I4W
  • UNII-ENI4D82I4W
  • MDL-201012
  • 133151-46-9
  • 1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one
Molecular Weight
335.9 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C19H25NO2.ClH/c1-20(2)15-8-4-7-14-18(21)19(22,17-12-9-13-17)16-10-5-3-6-11-16;/h3,5-6,10-11,17,22H,7,9,12-15H2,1-2H3;1H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

HHNDPXLYTJTZSC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CN(C)CC#CCCC(=O)C(C1CCC1)(C2=CC=CC=C2)O.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H26ClNO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

133151-46-9

2.3.2 UNII

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 1-cyclobutyl-1-hydroxy-1-phenyl-7-(N,N-dimethylamino)hept-5-yn-2-one
  • 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one
  • 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one hydrochloride, (+)
  • CDHO
  • MDL 201012
  • MDL-201,012

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
335.9 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
335.1652068 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
335.1652068 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
40.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
435
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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 2021.05.07)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 NLM Curated PubMed Citations

6.3 Chemical Co-Occurrences in Literature

6.4 Chemical-Gene Co-Occurrences in Literature

6.5 Chemical-Disease Co-Occurrences in Literature

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

7.4 Chemical-Disease Co-Occurrences in Patents

8 Classification

8.1 MeSH Tree

8.2 ChemIDplus

8.3 EPA DSSTox Classification

9 Information Sources

  1. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    5-Heptyn-2-one, 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-, hydrochloride, (-)-
    https://commonchemistry.cas.org/detail?cas_rn=136722-55-9
  2. ChemIDplus
    1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0136722559
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one--hydrogen chloride (1/1)
    https://comptox.epa.gov/dashboard/DTXSID70929517
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  4. 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
  5. Wikidata
    1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one--hydrogen chloride (1/1)
    https://www.wikidata.org/wiki/Q82904471
  6. PubChem
  7. 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
    1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one
    https://www.ncbi.nlm.nih.gov/mesh/67071274
  8. PATENTSCOPE (WIPO)
CONTENTS