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

C17H24N2O2 — CID 110799856

IUPAC1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H24N2O2/c1-4-16(20)18-7-9-19(10-8-18)17(21)12-15-6-5-13(2)14(3)11-15/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyBYKPHLFRUFXGOU-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.93
Rot. Bonds3

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

1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 110799856) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
PubChem CID110799856
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)Cc2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H24N2O2/c1-4-16(20)18-7-9-19(10-8-18)17(21)12-15-6-5-13(2)14(3)11-15/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyBYKPHLFRUFXGOU-UHFFFAOYSA-N
XLogP1.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
2-(3,4-dimethylphenyl)-1-(4-ethylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810141
2-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]acetonitrile
CID 63336888
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 106838762
1-[4-(aminomethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 62538155
2-(3,4-dimethylphenyl)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 63107174
1-[4-(2-chloroethyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 63394276
2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810266
2-(3,4-dimethylphenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114509955
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
1-(4-butylsulfonyl-1,4-diazepan-1-yl)-2-(3,4-dimethylphenyl)ethanone
CID 110810321

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one (CID 110799856) is 1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)Cc2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is BYKPHLFRUFXGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-4-16(20)18-7-9-19(10-8-18)17(21)12-15-6-5-13(2)14(3)11-15/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one?
1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 288.39 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethylphenyl)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 110799856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).