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

C19H27ClN2O3 — CID 108568061

IUPAC3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)C(C)(C)CCl)CC2)c(C)c1
InChIInChI=1S/C19H27ClN2O3/c1-14-5-6-16(15(2)11-14)25-12-17(23)21-7-9-22(10-8-21)18(24)19(3,4)13-20/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeyOWSUFLGDVCMSNB-UHFFFAOYSA-N
MW366.89 g/mol
LogP2.62
Rot. Bonds5

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

3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 108568061) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID108568061
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)C(C)(C)CCl)CC2)c(C)c1
InChIInChI=1S/C19H27ClN2O3/c1-14-5-6-16(15(2)11-14)25-12-17(23)21-7-9-22(10-8-21)18(24)19(3,4)13-20/h5-6,11H,7-10,12-13H2,1-4H3
InChIKeyOWSUFLGDVCMSNB-UHFFFAOYSA-N
XLogP2.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2,2-dimethyl-1-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108569908
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108534589
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652
3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545443
2-(2,4-dimethylphenoxy)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 78777639
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119375533
2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534571
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
2-(2,4-dimethylphenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 17217256
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
2-(2,4-dimethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108568076

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 108568061) is 3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is Cc1ccc(OCC(=O)N2CCN(C(=O)C(C)(C)CCl)CC2)c(C)c1.
What is the InChIKey of 3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is OWSUFLGDVCMSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-14-5-6-16(15(2)11-14)25-12-17(23)21-7-9-22(10-8-21)18(24)19(3,4)13-20/h5-6,11H,7-10,12-13H2,1-4H3.
What are the key properties of 3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 366.89 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 108568061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).