1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione

C17H23NO2 — CID 94282653

IUPAC1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCCC2)cc1C
InChIInChI=1S/C17H23NO2/c1-13-6-7-15(12-14(13)2)16(19)8-9-17(20)18-10-4-3-5-11-18/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyTZHFUNPEUQIURQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.28
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione

1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione (PubChem CID 94282653) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
PubChem CID94282653
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCCC2)cc1C
InChIInChI=1S/C17H23NO2/c1-13-6-7-15(12-14(13)2)16(19)8-9-17(20)18-10-4-3-5-11-18/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyTZHFUNPEUQIURQ-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-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 55589151
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49063573
1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 78850097
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-(3,4-dimethylphenyl)-4-[4-(furan-3-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 32533921
1-(2,5-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94101970
1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
CID 31097688
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748
4-(3,4-dimethylphenyl)-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-4-oxobutanamide
CID 110626293

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione (CID 94282653) is 1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCCCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione?
The InChIKey is TZHFUNPEUQIURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-6-7-15(12-14(13)2)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-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione?
1-(3,4-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-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 94282653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).