4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid

C16H21ClN2O3 — CID 119134742

IUPAC4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O3/c17-14-5-3-13(4-6-14)12-15(20)19-10-8-18(9-11-19)7-1-2-16(21)22/h3-6H,1-2,7-12H2,(H,21,22)
InChIKeyGZNZNYHVSCOOBV-UHFFFAOYSA-N
MW324.81 g/mol
LogP1.89
Rot. Bonds6

About 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid

4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid (PubChem CID 119134742) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid
PubChem CID119134742
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O3/c17-14-5-3-13(4-6-14)12-15(20)19-10-8-18(9-11-19)7-1-2-16(21)22/h3-6H,1-2,7-12H2,(H,21,22)
InChIKeyGZNZNYHVSCOOBV-UHFFFAOYSA-N
XLogP1.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenyl)-1-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethanone
CID 111439548
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
3-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]propanoic acid
CID 62215948
2-(4-chlorophenyl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 113074346
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869
1-(4-pentylpiperazin-1-yl)-2-phenylethanone
CID 113075097
2-(4-chlorophenyl)-1-[4-[2-(4-fluorophenoxy)ethyl]piperazin-1-yl]ethanone
CID 110638356
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110358796
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119720775
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
2-(4-bromophenyl)-1-[4-(2-chloroethyl)piperazin-1-yl]ethanone
CID 63395536

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid (CID 119134742) is 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid is O=C(O)CCCN1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid?
The InChIKey is GZNZNYHVSCOOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c17-14-5-3-13(4-6-14)12-15(20)19-10-8-18(9-11-19)7-1-2-16(21)22/h3-6H,1-2,7-12H2,(H,21,22).
What are the key properties of 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid?
4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid has a molecular weight of 324.81 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 119134742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).