1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone

C21H22Cl2N2O3 — CID 108533558

IUPAC1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone
SMILESCCc1ccccc1OCC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H22Cl2N2O3/c1-2-15-5-3-4-6-19(15)28-14-20(26)24-9-11-25(12-10-24)21(27)16-7-8-17(22)18(23)13-16/h3-8,13H,2,9-12,14H2,1H3
InChIKeyKZVKTZYJCRBGGU-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.92
Rot. Bonds5

About 1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone

1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone (PubChem CID 108533558) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone
PubChem CID108533558
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone
SMILESCCc1ccccc1OCC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H22Cl2N2O3/c1-2-15-5-3-4-6-19(15)28-14-20(26)24-9-11-25(12-10-24)21(27)16-7-8-17(22)18(23)13-16/h3-8,13H,2,9-12,14H2,1H3
InChIKeyKZVKTZYJCRBGGU-UHFFFAOYSA-N
XLogP3.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 108536995
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
2-(2-chlorophenoxy)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110366185
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-ethylphenoxy)ethanone
CID 2710685
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 55552002
3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543385
2-(2-ethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 78760389
2-(2-ethylphenoxy)-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547981
1-(4-benzoylpiperazin-1-yl)-2-(2-benzylphenoxy)ethanone
CID 7936761
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 108533555
4-chloro-N-[1-[2-(2-ethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108550185

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone?
The IUPAC name of 1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone (CID 108533558) is 1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone is CCc1ccccc1OCC(=O)N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone?
The InChIKey is KZVKTZYJCRBGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-2-15-5-3-4-6-19(15)28-14-20(26)24-9-11-25(12-10-24)21(27)16-7-8-17(22)18(23)13-16/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone?
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone has a molecular weight of 421.32 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-ethylphenoxy)ethanone is sourced from PubChem (CID 108533558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).