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

C17H22Cl2N2O3 — CID 110817700

IUPAC1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O3/c1-12(2)9-16(22)20-5-7-21(8-6-20)17(23)11-24-15-4-3-13(18)10-14(15)19/h3-4,10,12H,5-9,11H2,1-2H3
InChIKeyJCYGBQYJZNBBHN-UHFFFAOYSA-N
MW373.28 g/mol
LogP3.09
Rot. Bonds5

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

1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 110817700) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID110817700
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Name1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O3/c1-12(2)9-16(22)20-5-7-21(8-6-20)17(23)11-24-15-4-3-13(18)10-14(15)19/h3-4,10,12H,5-9,11H2,1-2H3
InChIKeyJCYGBQYJZNBBHN-UHFFFAOYSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 113075010
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533425
2-(2,4-dichlorophenoxy)-1-(4-ethylpiperazin-4-ium-1-yl)ethanone
CID 6964209
ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 108568978
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one (CID 110817700) is 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is JCYGBQYJZNBBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3/c1-12(2)9-16(22)20-5-7-21(8-6-20)17(23)11-24-15-4-3-13(18)10-14(15)19/h3-4,10,12H,5-9,11H2,1-2H3.
What are the key properties of 1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 373.28 g/mol, XLogP of 3.09, 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-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 110817700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).