2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone

C16H22Cl2N2O2 — CID 55598057

IUPAC2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
SMILESCC(C)CN1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H22Cl2N2O2/c1-12(2)10-19-5-7-20(8-6-19)16(21)11-22-13-3-4-14(17)15(18)9-13/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyGFWDOEYKRDKNCA-UHFFFAOYSA-N
MW345.27 g/mol
LogP3.17
Rot. Bonds5

About 2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone

2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone (PubChem CID 55598057) has the molecular formula C16H22Cl2N2O2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
PubChem CID55598057
Molecular FormulaC16H22Cl2N2O2
Molecular Weight345.27 g/mol
Exact Mass344.11
IUPAC Name2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
SMILESCC(C)CN1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H22Cl2N2O2/c1-12(2)10-19-5-7-20(8-6-19)16(21)11-22-13-3-4-14(17)15(18)9-13/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyGFWDOEYKRDKNCA-UHFFFAOYSA-N
XLogP3.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55597097
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone
CID 176667713
2-[4-[2-(3,4-dichlorophenoxy)acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 30749852
2-(3,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119645223
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-3-methylphenoxy)ethanone
CID 17174686
2-(3-chloro-4-fluorophenoxy)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 134003303
5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
CID 106500805
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3-chloro-4-fluorophenoxy)ethanone;hydrochloride
CID 119518644
1-[4-(3-methylbutyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 113075017
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124612707

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone (CID 55598057) is 2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone is CC(C)CN1CCN(C(=O)COc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
The InChIKey is GFWDOEYKRDKNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2/c1-12(2)10-19-5-7-20(8-6-19)16(21)11-22-13-3-4-14(17)15(18)9-13/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone?
2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone has a molecular weight of 345.27 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55598057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).