2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone

C15H20ClNO3 — CID 114680353

IUPAC2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(Cl)c(OCC(=O)N2CCC(O)C(C)C2)c1
InChIInChI=1S/C15H20ClNO3/c1-10-3-4-12(16)14(7-10)20-9-15(19)17-6-5-13(18)11(2)8-17/h3-4,7,11,13,18H,5-6,8-9H2,1-2H3
InChIKeyPSFIATRFDOPPHS-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.26
Rot. Bonds3

About 2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone

2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone (PubChem CID 114680353) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
PubChem CID114680353
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(Cl)c(OCC(=O)N2CCC(O)C(C)C2)c1
InChIInChI=1S/C15H20ClNO3/c1-10-3-4-12(16)14(7-10)20-9-15(19)17-6-5-13(18)11(2)8-17/h3-4,7,11,13,18H,5-6,8-9H2,1-2H3
InChIKeyPSFIATRFDOPPHS-UHFFFAOYSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403512
2-(2-chloro-5-methylphenoxy)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390761
(3S)-1-[2-(2-chloro-5-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 78923375
2-(2-bromo-4-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262508
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611762
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 124611763
2-(4-chloro-3-methylphenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900231
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
1-[2-(2,5-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63033015
1-[2-(2-chloro-5-methylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43171340
1-[2-(2-chloro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146259
2-(2-chloro-5-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112978935

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone (CID 114680353) is 2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone is Cc1ccc(Cl)c(OCC(=O)N2CCC(O)C(C)C2)c1.
What is the InChIKey of 2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone?
The InChIKey is PSFIATRFDOPPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10-3-4-12(16)14(7-10)20-9-15(19)17-6-5-13(18)11(2)8-17/h3-4,7,11,13,18H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone?
2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone has a molecular weight of 297.78 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylphenoxy)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 114680353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).