1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one

C16H21NO2 — CID 114501233

IUPAC1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one
SMILESCc1ccc(C(=O)CN2CCC(=O)C(C)C2)c(C)c1
InChIInChI=1S/C16H21NO2/c1-11-4-5-14(12(2)8-11)16(19)10-17-7-6-15(18)13(3)9-17/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyMLZDDNUNPRVWTR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.40
Rot. Bonds3

About 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one

1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one (PubChem CID 114501233) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one
PubChem CID114501233
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one
SMILESCc1ccc(C(=O)CN2CCC(=O)C(C)C2)c(C)c1
InChIInChI=1S/C16H21NO2/c1-11-4-5-14(12(2)8-11)16(19)10-17-7-6-15(18)13(3)9-17/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyMLZDDNUNPRVWTR-UHFFFAOYSA-N
XLogP2.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219443
1-(2,4-dimethylphenyl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 121200226
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 103535673
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875
1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylpiperidin-4-one
CID 114501218
1-(2,4-dimethylphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650789
1-[3-(2,4-dimethylphenyl)-3-oxopropyl]piperidin-4-one
CID 82484142
1-(2,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836618
1-(2,5-dimethylbenzoyl)-3-methylpiperidin-4-one
CID 114499914
2-(4-cyclohexylpiperazin-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 90643116
1-(2,5-dimethylphenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanone
CID 55215426
1-(2,4-dimethylphenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110366678

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one?
The IUPAC name of 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one (CID 114501233) is 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one.
What is the SMILES notation for 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one?
The canonical SMILES for 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one is Cc1ccc(C(=O)CN2CCC(=O)C(C)C2)c(C)c1.
What is the InChIKey of 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one?
The InChIKey is MLZDDNUNPRVWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-4-5-14(12(2)8-11)16(19)10-17-7-6-15(18)13(3)9-17/h4-5,8,13H,6-7,9-10H2,1-3H3.
What are the key properties of 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one?
1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one has a molecular weight of 259.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one is sourced from PubChem (CID 114501233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).