4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

C14H16Cl2N2O3 — CID 140908351

IUPAC4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCNCC1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H16Cl2N2O3/c15-10-5-9(6-11(16)7-10)12-8-17-3-4-18(12)13(19)1-2-14(20)21/h5-7,12,17H,1-4,8H2,(H,20,21)
InChIKeyBMDARBUWZRLJCS-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.33
Rot. Bonds4

About 4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid

4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 140908351) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is 4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID140908351
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CCNCC1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H16Cl2N2O3/c15-10-5-9(6-11(16)7-10)12-8-17-3-4-18(12)13(19)1-2-14(20)21/h5-7,12,17H,1-4,8H2,(H,20,21)
InChIKeyBMDARBUWZRLJCS-UHFFFAOYSA-N
XLogP2.33
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-4-(2-phenylpiperazin-1-yl)butanoic acid
CID 110481821
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4-dimethylpentan-1-one;hydrochloride
CID 120803430
1-[2-(3-chlorophenyl)piperazin-1-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 120802347
1-[2-(3-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 120802381
4-[2-(3-chlorophenyl)piperazin-1-yl]-4-oxo-N-propylbutanamide;hydrochloride
CID 120802257
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-pyridin-4-ylpropan-1-one;dihydrochloride
CID 120802984
1-[2-(3-chlorophenyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 120803593
[5-[2-(3-chlorophenyl)piperazin-1-yl]-5-oxopentyl]urea;hydrochloride
CID 120803550
2-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 120802401
1-[2-(3-chlorophenyl)piperazin-1-yl]-3-(1H-1,2,4-triazol-5-yl)propan-1-one
CID 120803387
3-(1-acetylpiperidin-4-yl)-1-[2-(3-chlorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120803200
5-[2-(3-chlorophenyl)piperazin-1-yl]-N-ethyl-5-oxopentanamide;hydrochloride
CID 120801869

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid (CID 140908351) is 4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)N1CCNCC1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is BMDARBUWZRLJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c15-10-5-9(6-11(16)7-10)12-8-17-3-4-18(12)13(19)1-2-14(20)21/h5-7,12,17H,1-4,8H2,(H,20,21).
What are the key properties of 4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid?
4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 331.20 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dichlorophenyl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 140908351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).