1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone

C21H22Cl2N2O3 — CID 108535820

IUPAC1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1C
InChIInChI=1S/C21H22Cl2N2O3/c1-14-3-5-17(11-15(14)2)28-13-20(26)24-7-9-25(10-8-24)21(27)18-12-16(22)4-6-19(18)23/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyXUBUTXOXDAEZMK-UHFFFAOYSA-N
MW421.32 g/mol
LogP3.97
Rot. Bonds4

About 1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone

1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone (PubChem CID 108535820) has the molecular formula C21H22Cl2N2O3 and a molecular weight of 421.32 g/mol. Its IUPAC name is 1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
PubChem CID108535820
Molecular FormulaC21H22Cl2N2O3
Molecular Weight421.32 g/mol
Exact Mass420.10
IUPAC Name1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1C
InChIInChI=1S/C21H22Cl2N2O3/c1-14-3-5-17(11-15(14)2)28-13-20(26)24-7-9-25(10-8-24)21(27)18-12-16(22)4-6-19(18)23/h3-6,11-12H,7-10,13H2,1-2H3
InChIKeyXUBUTXOXDAEZMK-UHFFFAOYSA-N
XLogP3.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
2-(2,4-dichlorophenoxy)-1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]ethanone
CID 108536090
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 32522055
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
2-(4-chlorophenoxy)-N-[1-[2-(3,4-dimethylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108554325
N-[1-[2-(4-chlorophenoxy)acetyl]piperidin-4-yl]-2-(3,4-dimethylphenoxy)acetamide
CID 108552999
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535804
2-(4-chloro-3-methylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706987

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone (CID 108535820) is 1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)c3cc(Cl)ccc3Cl)CC2)cc1C.
What is the InChIKey of 1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
The InChIKey is XUBUTXOXDAEZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O3/c1-14-3-5-17(11-15(14)2)28-13-20(26)24-7-9-25(10-8-24)21(27)18-12-16(22)4-6-19(18)23/h3-6,11-12H,7-10,13H2,1-2H3.
What are the key properties of 1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone?
1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone has a molecular weight of 421.32 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 108535820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).