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

C16H21NO2 — CID 115277111

IUPAC1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one
SMILESCc1cc(C)c(CC(=O)N2CCCC(=O)C2)cc1C
InChIInChI=1S/C16H21NO2/c1-11-7-13(3)14(8-12(11)2)9-16(19)17-6-4-5-15(18)10-17/h7-8H,4-6,9-10H2,1-3H3
InChIKeyZUWGMHOOVSKLIG-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.35
Rot. Bonds2

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

1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one (PubChem CID 115277111) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one.

Molecular Properties

Compound Name1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one
PubChem CID115277111
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one
SMILESCc1cc(C)c(CC(=O)N2CCCC(=O)C2)cc1C
InChIInChI=1S/C16H21NO2/c1-11-7-13(3)14(8-12(11)2)9-16(19)17-6-4-5-15(18)10-17/h7-8H,4-6,9-10H2,1-3H3
InChIKeyZUWGMHOOVSKLIG-UHFFFAOYSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-pyrrolidin-1-yl-2-(2,4,5-trimethylphenyl)ethanone
CID 110769594
1-[2-(3-methylthiophen-2-yl)acetyl]piperidin-3-one
CID 115277128
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110803893
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110806605
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trimethylphenyl)ethanone
CID 82485265
N-propyl-4-[2-(2,4,5-trimethylphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813895
1-[2-(1-methylcyclopropyl)acetyl]piperidin-3-one
CID 130943642
1-(azepan-1-yl)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 110770188
1-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]piperidin-4-one
CID 98019302
1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807420
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2,4,5-trimethylphenyl)ethanone
CID 110769614
2-(2,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 95970810

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one?
The IUPAC name of 1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one (CID 115277111) is 1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one.
What is the SMILES notation for 1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one?
The canonical SMILES for 1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one is Cc1cc(C)c(CC(=O)N2CCCC(=O)C2)cc1C.
What is the InChIKey of 1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one?
The InChIKey is ZUWGMHOOVSKLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11-7-13(3)14(8-12(11)2)9-16(19)17-6-4-5-15(18)10-17/h7-8H,4-6,9-10H2,1-3H3.
What are the key properties of 1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one?
1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4,5-trimethylphenyl)acetyl]piperidin-3-one is sourced from PubChem (CID 115277111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).