[4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone

C17H21NO2 — CID 60817460

IUPAC[4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(C#CCCO)cc2)CC1
InChIInChI=1S/C17H21NO2/c1-14-9-11-18(12-10-14)17(20)16-7-5-15(6-8-16)4-2-3-13-19/h5-8,14,19H,3,9-13H2,1H3
InChIKeyCCLXYLBSOXFLAJ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.29
Rot. Bonds2

About [4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone

[4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 60817460) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID60817460
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(C#CCCO)cc2)CC1
InChIInChI=1S/C17H21NO2/c1-14-9-11-18(12-10-14)17(20)16-7-5-15(6-8-16)4-2-3-13-19/h5-8,14,19H,3,9-13H2,1H3
InChIKeyCCLXYLBSOXFLAJ-UHFFFAOYSA-N
XLogP2.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.29
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-(4-hydroxybut-1-ynyl)phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 55132342
[4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882900
(2,6-dimethylpiperidin-1-yl)-[4-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60816372
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(4-aminopiperidin-1-yl)-(4-but-1-ynylphenyl)methanone;ethane
CID 142516094
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
[4-(3-hydroxyprop-1-ynyl)phenyl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 63978268
[4-(3-aminoprop-1-ynyl)phenyl]-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 102964038
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
[4-(3-cyclopentylprop-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338966
[4-(3-aminoprop-1-ynyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799384
[4-(3-hydroxyprop-1-ynyl)phenyl]-morpholin-4-ylmethanone
CID 60817303

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone (CID 60817460) is [4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(C#CCCO)cc2)CC1.
What is the InChIKey of [4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is CCLXYLBSOXFLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-14-9-11-18(12-10-14)17(20)16-7-5-15(6-8-16)4-2-3-13-19/h5-8,14,19H,3,9-13H2,1H3.
What are the key properties of [4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone?
[4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 271.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxybut-1-ynyl)phenyl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 60817460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).