1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one

C17H21NO3 — CID 104680297

IUPAC1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(CCOc2ccc(C#CCO)cc2)C1=O
InChIInChI=1S/C17H21NO3/c1-14-4-2-10-18(17(14)20)11-13-21-16-8-6-15(7-9-16)5-3-12-19/h6-9,14,19H,2,4,10-13H2,1H3
InChIKeyNDZDZWGNBXZUCY-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.67
Rot. Bonds4

About 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one

1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one (PubChem CID 104680297) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one
PubChem CID104680297
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one
SMILESCC1CCCN(CCOc2ccc(C#CCO)cc2)C1=O
InChIInChI=1S/C17H21NO3/c1-14-4-2-10-18(17(14)20)11-13-21-16-8-6-15(7-9-16)5-3-12-19/h6-9,14,19H,2,4,10-13H2,1H3
InChIKeyNDZDZWGNBXZUCY-UHFFFAOYSA-N
XLogP1.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913129
3-[4-[2-(3-methoxypyrrolidin-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 103537583
3-[3-[2-(4-methylazepan-1-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 63623569
2-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]pyridazin-3-one
CID 62849793
3-[4-(2-cyclopentylsulfanylethoxy)phenyl]prop-2-yn-1-ol
CID 63115354
1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-5-methylpyrimidin-2-one
CID 63206004
3-[4-(2-butoxyethoxy)phenyl]prop-2-yn-1-ol
CID 54956139
3-[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 107913130
1-[2-(4-methoxyphenoxy)ethyl]-4-(3-methylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 113185434
2-[2-[4-(4-chlorobut-1-ynyl)phenoxy]ethyl]-1-methylpiperidine
CID 107913150
3-[2-[3-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836089
1-[2-[4-(4-hydroxybut-1-ynyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62943590

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one?
The IUPAC name of 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one (CID 104680297) is 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one.
What is the SMILES notation for 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one?
The canonical SMILES for 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one is CC1CCCN(CCOc2ccc(C#CCO)cc2)C1=O.
What is the InChIKey of 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one?
The InChIKey is NDZDZWGNBXZUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-14-4-2-10-18(17(14)20)11-13-21-16-8-6-15(7-9-16)5-3-12-19/h6-9,14,19H,2,4,10-13H2,1H3.
What are the key properties of 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one?
1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one has a molecular weight of 287.36 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-hydroxyprop-1-ynyl)phenoxy]ethyl]-3-methylpiperidin-2-one is sourced from PubChem (CID 104680297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).