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

C14H17N3O2 — CID 117028290

IUPAC3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
SMILESN#Cc1cccc(N2CCN(CCC(=O)O)CC2)c1
InChIInChI=1S/C14H17N3O2/c15-11-12-2-1-3-13(10-12)17-8-6-16(7-9-17)5-4-14(18)19/h1-3,10H,4-9H2,(H,18,19)
InChIKeyLRJBKLMHHFZYHI-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.15
Rot. Bonds4

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

3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid (PubChem CID 117028290) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
PubChem CID117028290
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid
SMILESN#Cc1cccc(N2CCN(CCC(=O)O)CC2)c1
InChIInChI=1S/C14H17N3O2/c15-11-12-2-1-3-13(10-12)17-8-6-16(7-9-17)5-4-14(18)19/h1-3,10H,4-9H2,(H,18,19)
InChIKeyLRJBKLMHHFZYHI-UHFFFAOYSA-N
XLogP1.15
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-propylpiperazin-1-yl)benzonitrile
CID 22397822
3-[4-(3-fluorophenyl)piperazin-1-yl]propanoic acid
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3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
3-[[4-(3-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 67507474
3-(4-ethylpiperazin-1-yl)benzonitrile
CID 83779762
3-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]benzonitrile
CID 171327434
3-[4-[3-(5-methyl-1-pyrimidin-2-ylpyrazol-4-yl)-3-oxopropyl]piperazin-1-yl]benzonitrile;hydrochloride
CID 22097363
3-[4-[2-(4-methylcyclohexyl)ethyl]piperazin-1-yl]benzonitrile
CID 166832836
3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
CID 82488130
3-[4-(3,4-dichlorophenyl)piperazin-1-yl]propanoic acid
CID 22337271
3-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzonitrile
CID 113080898
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid (CID 117028290) is 3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid is N#Cc1cccc(N2CCN(CCC(=O)O)CC2)c1.
What is the InChIKey of 3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid?
The InChIKey is LRJBKLMHHFZYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-11-12-2-1-3-13(10-12)17-8-6-16(7-9-17)5-4-14(18)19/h1-3,10H,4-9H2,(H,18,19).
What are the key properties of 3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid?
3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-cyanophenyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 117028290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).