2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid

C14H16ClN3O2 — CID 62945990

IUPAC2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C14H16ClN3O2/c1-10(14(19)20)17-4-6-18(7-5-17)12-3-2-11(9-16)13(15)8-12/h2-3,8,10H,4-7H2,1H3,(H,19,20)
InChIKeyPYPJQCGGDYZWGG-UHFFFAOYSA-N
MW293.75 g/mol
LogP1.81
Rot. Bonds3

About 2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid

2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid (PubChem CID 62945990) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid
PubChem CID62945990
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC Name2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(c2ccc(C#N)c(Cl)c2)CC1
InChIInChI=1S/C14H16ClN3O2/c1-10(14(19)20)17-4-6-18(7-5-17)12-3-2-11(9-16)13(15)8-12/h2-3,8,10H,4-7H2,1H3,(H,19,20)
InChIKeyPYPJQCGGDYZWGG-UHFFFAOYSA-N
XLogP1.81
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid (CID 62945990) is 2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(c2ccc(C#N)c(Cl)c2)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid?
The InChIKey is PYPJQCGGDYZWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-10(14(19)20)17-4-6-18(7-5-17)12-3-2-11(9-16)13(15)8-12/h2-3,8,10H,4-7H2,1H3,(H,19,20).
What are the key properties of 2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid?
2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid has a molecular weight of 293.75 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-cyanophenyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62945990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).