1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one

C16H21NO2 — CID 115276264

IUPAC1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one
SMILESCCc1ccc(C(=O)N2CC(=O)CCC2(C)C)cc1
InChIInChI=1S/C16H21NO2/c1-4-12-5-7-13(8-6-12)15(19)17-11-14(18)9-10-16(17,2)3/h5-8H,4,9-11H2,1-3H3
InChIKeyCSPCGJKBHQDSFU-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.83
Rot. Bonds2

About 1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one

1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one (PubChem CID 115276264) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one.

Molecular Properties

Compound Name1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one
PubChem CID115276264
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one
SMILESCCc1ccc(C(=O)N2CC(=O)CCC2(C)C)cc1
InChIInChI=1S/C16H21NO2/c1-4-12-5-7-13(8-6-12)15(19)17-11-14(18)9-10-16(17,2)3/h5-8H,4,9-11H2,1-3H3
InChIKeyCSPCGJKBHQDSFU-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-ethylphenyl)-(5-hydroxy-2,2-dimethylpiperidin-1-yl)methanone
CID 115276194
1-[2-(4-fluorophenyl)acetyl]-6,6-dimethylpiperidin-3-one
CID 115269472
1-[2-(4-bromophenyl)acetyl]-6,6-dimethylpiperidin-3-one
CID 115269490
1-butanoyl-6,6-dimethylpiperidin-3-one
CID 115269445
4-(4-ethylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66062314
1-[2-(2-fluorophenyl)acetyl]-6,6-dimethylpiperidin-3-one
CID 115269480
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-[2-(4-ethylbenzoyl)-2,6-diazaspiro[3.3]heptan-6-yl]ethanone
CID 144801834
6,6-dimethyl-1-[2-(1-methylpiperidin-4-yl)acetyl]piperidin-3-one
CID 115276298
1-(4-propylbenzoyl)piperidin-3-one
CID 115277047
(4-ethylphenyl)-[4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]methanone
CID 3920651
6,6-dimethyl-1-[4-(1H-pyrrol-2-yl)butanoyl]piperidin-3-one
CID 115276324

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one?
The IUPAC name of 1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one (CID 115276264) is 1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one.
What is the SMILES notation for 1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one?
The canonical SMILES for 1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one is CCc1ccc(C(=O)N2CC(=O)CCC2(C)C)cc1.
What is the InChIKey of 1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one?
The InChIKey is CSPCGJKBHQDSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-12-5-7-13(8-6-12)15(19)17-11-14(18)9-10-16(17,2)3/h5-8H,4,9-11H2,1-3H3.
What are the key properties of 1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one?
1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one has a molecular weight of 259.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylbenzoyl)-6,6-dimethylpiperidin-3-one is sourced from PubChem (CID 115276264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).