3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid

C14H20N2O2 — CID 28807045

IUPAC3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
SMILESCN1CCN(c2ccccc2CCC(=O)O)CC1
InChIInChI=1S/C14H20N2O2/c1-15-8-10-16(11-9-15)13-5-3-2-4-12(13)6-7-14(17)18/h2-5H,6-11H2,1H3,(H,17,18)
InChIKeyJDDOEOTUKWUFPD-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.46
Rot. Bonds4

About 3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid

3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid (PubChem CID 28807045) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
PubChem CID28807045
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
SMILESCN1CCN(c2ccccc2CCC(=O)O)CC1
InChIInChI=1S/C14H20N2O2/c1-15-8-10-16(11-9-15)13-5-3-2-4-12(13)6-7-14(17)18/h2-5H,6-11H2,1H3,(H,17,18)
InChIKeyJDDOEOTUKWUFPD-UHFFFAOYSA-N
XLogP1.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-2,2-diphenylacetamide
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N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]octanamide
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2-[2-[2-(4-methylpiperazin-1-yl)phenyl]ethyl]-5-phenyl-1,3-dihydroisoindole
CID 90941679
4-[2-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]butanoic acid
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3-[2-(2-oxopiperidin-1-yl)phenyl]propanoic acid
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3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid (CID 28807045) is 3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid is CN1CCN(c2ccccc2CCC(=O)O)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The InChIKey is JDDOEOTUKWUFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-15-8-10-16(11-9-15)13-5-3-2-4-12(13)6-7-14(17)18/h2-5H,6-11H2,1H3,(H,17,18).
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 248.33 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 28807045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).