1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione

C16H22N2O2 — CID 18073226

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C16H22N2O2/c1-12-5-4-6-15(14(12)3)17-7-9-18(10-8-17)16(20)11-13(2)19/h4-6H,7-11H2,1-3H3
InChIKeyUEWOOYRWLFEXHP-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.93
Rot. Bonds3

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione (PubChem CID 18073226) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
PubChem CID18073226
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C16H22N2O2/c1-12-5-4-6-15(14(12)3)17-7-9-18(10-8-17)16(20)11-13(2)19/h4-6H,7-11H2,1-3H3
InChIKeyUEWOOYRWLFEXHP-UHFFFAOYSA-N
XLogP1.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 2511652
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950596
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile;hydrochloride
CID 108814619

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione (CID 18073226) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione is CC(=O)CC(=O)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione?
The InChIKey is UEWOOYRWLFEXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-5-4-6-15(14(12)3)17-7-9-18(10-8-17)16(20)11-13(2)19/h4-6H,7-11H2,1-3H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione has a molecular weight of 274.36 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione is sourced from PubChem (CID 18073226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).