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

C14H13Cl2N2O4- — CID 2050573

IUPAC3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate
SMILESO=C([O-])CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H14Cl2N2O4/c15-9-1-2-10(11(16)7-9)14(22)18-5-3-17(4-6-18)12(19)8-13(20)21/h1-2,7H,3-6,8H2,(H,20,21)/p-1
InChIKeySYCYBINWNQTWRT-UHFFFAOYSA-M
MW344.17 g/mol
LogP0.42
Rot. Bonds3

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

3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate (PubChem CID 2050573) has the molecular formula C14H13Cl2N2O4- and a molecular weight of 344.17 g/mol. Its IUPAC name is 3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

Compound Name3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate
PubChem CID2050573
Molecular FormulaC14H13Cl2N2O4-
Molecular Weight344.17 g/mol
Exact Mass343.03
IUPAC Name3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate
SMILESO=C([O-])CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C14H14Cl2N2O4/c15-9-1-2-10(11(16)7-9)14(22)18-5-3-17(4-6-18)12(19)8-13(20)21/h1-2,7H,3-6,8H2,(H,20,21)/p-1
InChIKeySYCYBINWNQTWRT-UHFFFAOYSA-M
XLogP0.42
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110603511
[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-(4-hydroxyphenyl)methanone
CID 2050587
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 132968742
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 110364942
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 2050578
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570061
4-(2,4-dichlorobenzoyl)piperazine-1-carbothioamide
CID 2050568
1-(2,4-dichlorobenzoyl)piperidin-4-one
CID 24690626
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 108569544
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(N-methylanilino)ethanone
CID 55823668

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate?
The IUPAC name of 3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate (CID 2050573) is 3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate.
What is the SMILES notation for 3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate?
The canonical SMILES for 3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate is O=C([O-])CC(=O)N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate?
The InChIKey is SYCYBINWNQTWRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14Cl2N2O4/c15-9-1-2-10(11(16)7-9)14(22)18-5-3-17(4-6-18)12(19)8-13(20)21/h1-2,7H,3-6,8H2,(H,20,21)/p-1.
What are the key properties of 3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate?
3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate has a molecular weight of 344.17 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 2050573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).