3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one

C15H20ClNO3 — CID 39418866

IUPAC3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESCc1cc(OCCC(=O)N2CCC(O)CC2)ccc1Cl
InChIInChI=1S/C15H20ClNO3/c1-11-10-13(2-3-14(11)16)20-9-6-15(19)17-7-4-12(18)5-8-17/h2-3,10,12,18H,4-9H2,1H3
InChIKeyXEPKSYPJBRSDET-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.40
Rot. Bonds4

About 3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one

3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one (PubChem CID 39418866) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
PubChem CID39418866
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
SMILESCc1cc(OCCC(=O)N2CCC(O)CC2)ccc1Cl
InChIInChI=1S/C15H20ClNO3/c1-11-10-13(2-3-14(11)16)20-9-6-15(19)17-7-4-12(18)5-8-17/h2-3,10,12,18H,4-9H2,1H3
InChIKeyXEPKSYPJBRSDET-UHFFFAOYSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262530
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 124611382
4-(4-chloro-3-methylphenoxy)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]butan-1-one
CID 134055781
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-chloro-3-methylphenoxy)butan-1-one
CID 94485126
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
2-(4-chloro-3-methylphenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900231
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182
N-[1-[4-(4-chloro-3-methylphenoxy)butanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512383
3-(3,4-dichlorophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224162
4-(4-chloro-3-methylphenoxy)-1-(3-methylpiperazin-1-yl)butan-1-one;hydrochloride
CID 119577495
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one (CID 39418866) is 3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one is Cc1cc(OCCC(=O)N2CCC(O)CC2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one?
The InChIKey is XEPKSYPJBRSDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-11-10-13(2-3-14(11)16)20-9-6-15(19)17-7-4-12(18)5-8-17/h2-3,10,12,18H,4-9H2,1H3.
What are the key properties of 3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one?
3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one has a molecular weight of 297.78 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one is sourced from PubChem (CID 39418866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).