1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione

C17H23NO2 — CID 94101970

IUPAC1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCCCC2)c1
InChIInChI=1S/C17H23NO2/c1-13-6-7-14(2)15(12-13)16(19)8-9-17(20)18-10-4-3-5-11-18/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyZOATXGALBLFXIA-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.28
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione

1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione (PubChem CID 94101970) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
PubChem CID94101970
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
SMILESCc1ccc(C)c(C(=O)CCC(=O)N2CCCCC2)c1
InChIInChI=1S/C17H23NO2/c1-13-6-7-14(2)15(12-13)16(19)8-9-17(20)18-10-4-3-5-11-18/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyZOATXGALBLFXIA-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carboxylic acid
CID 119349394
1-(2,5-dimethylphenyl)-4-[3-(methylamino)piperidin-1-yl]butane-1,4-dione
CID 119490854
1-(2,5-dimethylphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27509054
1-(2,5-dimethylphenyl)-4-[4-(methylaminomethyl)piperidin-1-yl]butane-1,4-dione
CID 119544950
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-methylacetamide
CID 78803734
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 18104419
[2-(2,5-dimethylphenyl)-2-oxoethyl] azepane-1-carbodithioate
CID 134066166
1-(azepan-1-yl)-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 78782624
1-(2,5-dimethylphenyl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9372365

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione (CID 94101970) is 1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione is Cc1ccc(C)c(C(=O)CCC(=O)N2CCCCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione?
The InChIKey is ZOATXGALBLFXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-6-7-14(2)15(12-13)16(19)8-9-17(20)18-10-4-3-5-11-18/h6-7,12H,3-5,8-11H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione?
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione has a molecular weight of 273.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 94101970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).