3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid

C15H21ClN2O2 — CID 65055428

IUPAC3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid
SMILESCC(c1ccc(Cl)cc1)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C15H21ClN2O2/c1-12(13-2-4-14(16)5-3-13)18-10-8-17(9-11-18)7-6-15(19)20/h2-5,12H,6-11H2,1H3,(H,19,20)
InChIKeyIUXQYQSHDOYSTF-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.49
Rot. Bonds5

About 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid

3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 65055428) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid
PubChem CID65055428
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid
SMILESCC(c1ccc(Cl)cc1)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C15H21ClN2O2/c1-12(13-2-4-14(16)5-3-13)18-10-8-17(9-11-18)7-6-15(19)20/h2-5,12H,6-11H2,1H3,(H,19,20)
InChIKeyIUXQYQSHDOYSTF-UHFFFAOYSA-N
XLogP2.49
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982893
1-[1-(4-chlorophenyl)ethyl]-4-(2-methylsulfonylethyl)piperazine
CID 71991602
3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propanoic acid
CID 43396140
3-[4-[1-(3-fluorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 65053931
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-(methylamino)ethanone
CID 120704753
3-[4-(1-pyridin-2-ylethyl)piperazin-1-yl]propanoic acid
CID 65055236
2-[4-[1-(3,4-difluorophenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055580
7-amino-1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]heptan-1-one
CID 119894426
3-[4-[1-(5-ethylthiophen-2-yl)ethyl]piperazin-1-yl]propanoic acid
CID 65053856
3-[4-(1-phenylpropan-2-yl)piperazin-1-yl]propanoic acid
CID 65055622
1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119894437
4-[1-(4-chlorophenyl)ethyl]piperazine-1-sulfonamide
CID 60560934

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid (CID 65055428) is 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid is CC(c1ccc(Cl)cc1)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is IUXQYQSHDOYSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-12(13-2-4-14(16)5-3-13)18-10-8-17(9-11-18)7-6-15(19)20/h2-5,12H,6-11H2,1H3,(H,19,20).
What are the key properties of 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid?
3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 296.80 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 65055428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).