[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

C20H25NO2 — CID 53338955

IUPAC[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(C#CC2CCCCC2)cc1)N1CCC(O)CC1
InChIInChI=1S/C20H25NO2/c22-19-12-14-21(15-13-19)20(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h8-11,16,19,22H,1-5,12-15H2
InChIKeyIYCDDBUVASVMAO-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.22
Rot. Bonds1

About [4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 53338955) has the molecular formula C20H25NO2 and a molecular weight of 311.42 g/mol. Its IUPAC name is [4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID53338955
Molecular FormulaC20H25NO2
Molecular Weight311.42 g/mol
Exact Mass311.19
IUPAC Name[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(C#CC2CCCCC2)cc1)N1CCC(O)CC1
InChIInChI=1S/C20H25NO2/c22-19-12-14-21(15-13-19)20(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h8-11,16,19,22H,1-5,12-15H2
InChIKeyIYCDDBUVASVMAO-UHFFFAOYSA-N
XLogP3.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-cyclopentylprop-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338966
[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338967
(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 53338976
(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone
CID 56587929
[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338962
[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338949
1-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]piperidin-2-one
CID 110882060
[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55132342
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43393959
piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
(3-hydroxypyrrolidin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 62917916

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 53338955) is [4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(C#CC2CCCCC2)cc1)N1CCC(O)CC1.
What is the InChIKey of [4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is IYCDDBUVASVMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c22-19-12-14-21(15-13-19)20(23)18-10-8-17(9-11-18)7-6-16-4-2-1-3-5-16/h8-11,16,19,22H,1-5,12-15H2.
What are the key properties of [4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 311.42 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 53338955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).