[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

C18H23NO3 — CID 53338962

IUPAC[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCCCC(O)C#Cc1ccc(C(=O)N2CCC(O)CC2)cc1
InChIInChI=1S/C18H23NO3/c1-2-3-16(20)9-6-14-4-7-15(8-5-14)18(22)19-12-10-17(21)11-13-19/h4-5,7-8,16-17,20-21H,2-3,10-13H2,1H3
InChIKeyLDXQAWNMFOAAEH-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.80
Rot. Bonds3

About [4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 53338962) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is [4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID53338962
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCCCC(O)C#Cc1ccc(C(=O)N2CCC(O)CC2)cc1
InChIInChI=1S/C18H23NO3/c1-2-3-16(20)9-6-14-4-7-15(8-5-14)18(22)19-12-10-17(21)11-13-19/h4-5,7-8,16-17,20-21H,2-3,10-13H2,1H3
InChIKeyLDXQAWNMFOAAEH-UHFFFAOYSA-N
XLogP1.80
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338955
(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 53338976
[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338967
[4-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55132342
(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone
CID 56587929
(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
CID 142516094
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964038
[4-(diethylamino)phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030131
(4-ethoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261765
[4-[(1S)-3-ethylcyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 70824841
[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338949

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 53338962) is [4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is CCCC(O)C#Cc1ccc(C(=O)N2CCC(O)CC2)cc1.
What is the InChIKey of [4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is LDXQAWNMFOAAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-3-16(20)9-6-14-4-7-15(8-5-14)18(22)19-12-10-17(21)11-13-19/h4-5,7-8,16-17,20-21H,2-3,10-13H2,1H3.
What are the key properties of [4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 301.39 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 53338962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).