1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one

C18H26N2O2 — CID 110366640

IUPAC1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(CC(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C18H26N2O2/c1-4-5-18(22)20-10-8-19(9-11-20)13-17(21)16-7-6-14(2)12-15(16)3/h6-7,12H,4-5,8-11,13H2,1-3H3
InChIKeyQHZJZTARQPUIPB-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.43
Rot. Bonds5

About 1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one

1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one (PubChem CID 110366640) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
PubChem CID110366640
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(CC(=O)c2ccc(C)cc2C)CC1
InChIInChI=1S/C18H26N2O2/c1-4-5-18(22)20-10-8-19(9-11-20)13-17(21)16-7-6-14(2)12-15(16)3/h6-7,12H,4-5,8-11,13H2,1-3H3
InChIKeyQHZJZTARQPUIPB-UHFFFAOYSA-N
XLogP2.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]butan-1-one
CID 110799984
1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-phenoxypropan-1-one
CID 110366673
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875
1-[4-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110366424
1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110366695
1-(2,4-dimethylphenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110366678
1-(2,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836618
1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 48558797
2-(4-cyclohexylpiperazin-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 90643116
1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 110359021
1-(2,5-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]ethanone
CID 110366584
1-(2,4-dimethylphenyl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 121200226

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one (CID 110366640) is 1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(CC(=O)c2ccc(C)cc2C)CC1.
What is the InChIKey of 1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
The InChIKey is QHZJZTARQPUIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-5-18(22)20-10-8-19(9-11-20)13-17(21)16-7-6-14(2)12-15(16)3/h6-7,12H,4-5,8-11,13H2,1-3H3.
What are the key properties of 1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one?
1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one has a molecular weight of 302.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 110366640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).