1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one

C19H28N2O3 — CID 108533811

IUPAC1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)CC(C)C)CC2)c(C)c1
InChIInChI=1S/C19H28N2O3/c1-14(2)11-18(22)20-7-9-21(10-8-20)19(23)13-24-17-6-5-15(3)12-16(17)4/h5-6,12,14H,7-11,13H2,1-4H3
InChIKeyJXLIKZHPPSYOOD-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.40
Rot. Bonds5

About 1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 108533811) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID108533811
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)CC(C)C)CC2)c(C)c1
InChIInChI=1S/C19H28N2O3/c1-14(2)11-18(22)20-7-9-21(10-8-20)19(23)13-24-17-6-5-15(3)12-16(17)4/h5-6,12,14H,7-11,13H2,1-4H3
InChIKeyJXLIKZHPPSYOOD-UHFFFAOYSA-N
XLogP2.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dimethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108568076
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108534589
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652
2-(2,4-dimethylphenoxy)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 78777639
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119375533
3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568061
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534571
2-(2,4-dimethylphenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 17217256
2-[1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108534572

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one (CID 108533811) is 1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one is Cc1ccc(OCC(=O)N2CCN(C(=O)CC(C)C)CC2)c(C)c1.
What is the InChIKey of 1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is JXLIKZHPPSYOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14(2)11-18(22)20-7-9-21(10-8-20)19(23)13-24-17-6-5-15(3)12-16(17)4/h5-6,12,14H,7-11,13H2,1-4H3.
What are the key properties of 1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 332.44 g/mol, XLogP of 2.40, 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-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 108533811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).