[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone

C17H21NO2 — CID 65311129

IUPAC[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(C#CCCO)cc1C(=O)N1CCCCC1
InChIInChI=1S/C17H21NO2/c1-14-8-9-15(7-3-6-12-19)13-16(14)17(20)18-10-4-2-5-11-18/h8-9,13,19H,2,4-6,10-12H2,1H3
InChIKeyJPQPCJCLYBWXMG-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.36
Rot. Bonds2

About [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone

[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone (PubChem CID 65311129) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
PubChem CID65311129
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
SMILESCc1ccc(C#CCCO)cc1C(=O)N1CCCCC1
InChIInChI=1S/C17H21NO2/c1-14-8-9-15(7-3-6-12-19)13-16(14)17(20)18-10-4-2-5-11-18/h8-9,13,19H,2,4-6,10-12H2,1H3
InChIKeyJPQPCJCLYBWXMG-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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

[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-morpholin-4-ylmethanone
CID 65311076
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
CID 65311058
4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one
CID 65311302
(3-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65310706
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 65311391
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-piperidin-1-ylmethanone
CID 115999809
[3-(4-hydroxybut-1-ynyl)-5-methylphenyl]-pyrrolidin-1-ylmethanone
CID 115999751
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 65310871
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 114680685
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 65311065
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3,3-dimethylpiperidin-1-yl)methanone
CID 65309933
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429

Frequently Asked Questions

What is the IUPAC name of [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone?
The IUPAC name of [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone (CID 65311129) is [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone is Cc1ccc(C#CCCO)cc1C(=O)N1CCCCC1.
What is the InChIKey of [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone?
The InChIKey is JPQPCJCLYBWXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-14-8-9-15(7-3-6-12-19)13-16(14)17(20)18-10-4-2-5-11-18/h8-9,13,19H,2,4-6,10-12H2,1H3.
What are the key properties of [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone?
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone has a molecular weight of 271.36 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 65311129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).