1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

C18H28N2O — CID 3283433

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CC(C)(C)C)CC2)c1C
InChIInChI=1S/C18H28N2O/c1-14-7-6-8-16(15(14)2)19-9-11-20(12-10-19)17(21)13-18(3,4)5/h6-8H,9-13H2,1-5H3
InChIKeyZYMDASWTWHYDJS-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.39
Rot. Bonds2

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 3283433) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID3283433
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESCc1cccc(N2CCN(C(=O)CC(C)(C)C)CC2)c1C
InChIInChI=1S/C18H28N2O/c1-14-7-6-8-16(15(14)2)19-9-11-20(12-10-19)17(21)13-18(3,4)5/h6-8H,9-13H2,1-5H3
InChIKeyZYMDASWTWHYDJS-UHFFFAOYSA-N
XLogP3.39
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one 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

2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17404196
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 5308589
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)ethanone
CID 46056295
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-nitroethanone
CID 108814513
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile;hydrochloride
CID 108814619
1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
CID 108965457

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one (CID 3283433) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is Cc1cccc(N2CCN(C(=O)CC(C)(C)C)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is ZYMDASWTWHYDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14-7-6-8-16(15(14)2)19-9-11-20(12-10-19)17(21)13-18(3,4)5/h6-8H,9-13H2,1-5H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 288.44 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 3283433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).