1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one

C15H18ClNO3 — CID 39405856

IUPAC1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
SMILESCc1cc(OCC(=O)N2CCC(=O)CC2)cc(C)c1Cl
InChIInChI=1S/C15H18ClNO3/c1-10-7-13(8-11(2)15(10)16)20-9-14(19)17-5-3-12(18)4-6-17/h7-8H,3-6,9H2,1-2H3
InChIKeyBXIFNIZQGYHOOB-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.53
Rot. Bonds3

About 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one

1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one (PubChem CID 39405856) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
PubChem CID39405856
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
SMILESCc1cc(OCC(=O)N2CCC(=O)CC2)cc(C)c1Cl
InChIInChI=1S/C15H18ClNO3/c1-10-7-13(8-11(2)15(10)16)20-9-14(19)17-5-3-12(18)4-6-17/h7-8H,3-6,9H2,1-2H3
InChIKeyBXIFNIZQGYHOOB-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
1-[2-(3,5-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425847
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
1-[2-(3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39361344
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
methyl 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidine-4-carboxylate
CID 94870315
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 54852926
2-(4-chloro-3,5-dimethylphenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 108754234
2-chloro-N-[1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565024
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-3-cyclohexylpropan-1-one
CID 108535677

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one?
The IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one (CID 39405856) is 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one?
The canonical SMILES for 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one is Cc1cc(OCC(=O)N2CCC(=O)CC2)cc(C)c1Cl.
What is the InChIKey of 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one?
The InChIKey is BXIFNIZQGYHOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-10-7-13(8-11(2)15(10)16)20-9-14(19)17-5-3-12(18)4-6-17/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one?
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one has a molecular weight of 295.77 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one is sourced from PubChem (CID 39405856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).