(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone

C17H21NO3 — CID 114680685

IUPAC(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
SMILESCc1ccc(C#CCO)cc1C(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C17H21NO3/c1-12-5-6-14(4-3-9-19)10-15(12)17(21)18-8-7-16(20)13(2)11-18/h5-6,10,13,16,19-20H,7-9,11H2,1-2H3
InChIKeyZCAAPANBOIJZHZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.18
Rot. Bonds1

About (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone

(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone (PubChem CID 114680685) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone.

Molecular Properties

Compound Name(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
PubChem CID114680685
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
SMILESCc1ccc(C#CCO)cc1C(=O)N1CCC(O)C(C)C1
InChIInChI=1S/C17H21NO3/c1-12-5-6-14(4-3-9-19)10-15(12)17(21)18-8-7-16(20)13(2)11-18/h5-6,10,13,16,19-20H,7-9,11H2,1-2H3
InChIKeyZCAAPANBOIJZHZ-UHFFFAOYSA-N
XLogP1.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone 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

[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
CID 65311058
(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
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-(3-methylpiperidin-1-yl)methanone
CID 65311065
(4-hydroxy-3-methylpiperidin-1-yl)-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]methanone
CID 114680672
[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 102787042
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61224486
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(2-methylazepan-1-yl)methanone
CID 65310871
[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 65310292
4-[5-(3-hydroxyprop-1-ynyl)-2-methylbenzoyl]-1-methylpiperazin-2-one
CID 65311302
(4-hydroxy-3-methylpiperidin-1-yl)-(2-methyl-5-methylsulfonylphenyl)methanone
CID 114679861
(2-ethylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 65311090

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone?
The IUPAC name of (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone (CID 114680685) is (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone.
What is the SMILES notation for (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone?
The canonical SMILES for (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone is Cc1ccc(C#CCO)cc1C(=O)N1CCC(O)C(C)C1.
What is the InChIKey of (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone?
The InChIKey is ZCAAPANBOIJZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-5-6-14(4-3-9-19)10-15(12)17(21)18-8-7-16(20)13(2)11-18/h5-6,10,13,16,19-20H,7-9,11H2,1-2H3.
What are the key properties of (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone?
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone has a molecular weight of 287.36 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone is sourced from PubChem (CID 114680685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).