2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one

C16H22ClNO2 — CID 2969657

IUPAC2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one
SMILESCc1cc(OC(C)C(=O)N2CCCCC2)cc(C)c1Cl
InChIInChI=1S/C16H22ClNO2/c1-11-9-14(10-12(2)15(11)17)20-13(3)16(19)18-7-5-4-6-8-18/h9-10,13H,4-8H2,1-3H3
InChIKeyKRJHRQLRERWOAG-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.74
Rot. Bonds3

About 2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one

2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one (PubChem CID 2969657) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one
PubChem CID2969657
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one
SMILESCc1cc(OC(C)C(=O)N2CCCCC2)cc(C)c1Cl
InChIInChI=1S/C16H22ClNO2/c1-11-9-14(10-12(2)15(11)17)20-13(3)16(19)18-7-5-4-6-8-18/h9-10,13H,4-8H2,1-3H3
InChIKeyKRJHRQLRERWOAG-UHFFFAOYSA-N
XLogP3.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-1-yl)-2-(4-bromo-3,5-dimethylphenoxy)propan-1-one
CID 107723487
2-(4-bromo-3-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 83133278
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-methyl-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzenesulfonamide
CID 82915807
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
(2S)-2-(3,5-dichlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 95165980
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
(2S)-1-(4-acetylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 95286382
(2R)-2-(4-chloro-2-methylphenoxy)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 31868158

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one (CID 2969657) is 2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one is Cc1cc(OC(C)C(=O)N2CCCCC2)cc(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one?
The InChIKey is KRJHRQLRERWOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-9-14(10-12(2)15(11)17)20-13(3)16(19)18-7-5-4-6-8-18/h9-10,13H,4-8H2,1-3H3.
What are the key properties of 2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one?
2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one has a molecular weight of 295.81 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylphenoxy)-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 2969657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).