1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one
PubChem CID
131986
Structure
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)
Component Compounds
Dates
- Create:2005-08-08
- Modify:2025-01-18
Chemical Structure Depiction
3D Conformer of Parent
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)
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)
HHNDPXLYTJTZSC-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CN(C)CC#CCCC(=O)C(C1CCC1)(C2=CC=CC=C2)O.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C19H26ClNO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
133151-46-9
- 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
- ENI4D82I4W
- UNII-ENI4D82I4W
- MDL-201012
- 133151-46-9
- 1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-one
- 5-Heptyn-2-one, 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-, hydrochloride (1:1)
- 136722-55-9
- 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one;hydrochloride
- CDHO
- SCHEMBL9809457
- DTXSID70929517
- 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 hydrochloride
- 1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one--hydrogen chloride (1/1)
- 5-Heptyn-2-one, 1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-, hydrochloride, (-)-
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=HHNDPXLYTJTZSC-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe 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
- ChemIDplus1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-onehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0136722559ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one--hydrogen chloride (1/1)https://comptox.epa.gov/dashboard/DTXSID70929517CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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
- Wikidata1-Cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenylhept-5-yn-2-one--hydrogen chloride (1/1)https://www.wikidata.org/wiki/Q82904471
- PubChem
- Medical Subject Headings (MeSH)LICENSEWorks 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.html1-cyclobutyl-7-(dimethylamino)-1-hydroxy-1-phenyl-5-heptyn-2-onehttps://www.ncbi.nlm.nih.gov/mesh/67071274
- PATENTSCOPE (WIPO)SID 388761086https://pubchem.ncbi.nlm.nih.gov/substance/388761086
CONTENTS