4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid

C16H24N2O2 — CID 82352197

IUPAC4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
SMILESCc1ccc(CC(CC(=O)O)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H24N2O2/c1-13-3-5-14(6-4-13)11-15(12-16(19)20)18-9-7-17(2)8-10-18/h3-6,15H,7-12H2,1-2H3,(H,19,20)
InChIKeyPVFHLHCMOHBFEI-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.63
Rot. Bonds5

About 4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid

4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid (PubChem CID 82352197) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
PubChem CID82352197
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
SMILESCc1ccc(CC(CC(=O)O)N2CCN(C)CC2)cc1
InChIInChI=1S/C16H24N2O2/c1-13-3-5-14(6-4-13)11-15(12-16(19)20)18-9-7-17(2)8-10-18/h3-6,15H,7-12H2,1-2H3,(H,19,20)
InChIKeyPVFHLHCMOHBFEI-UHFFFAOYSA-N
XLogP1.63
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid?
The IUPAC name of 4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid (CID 82352197) is 4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid is Cc1ccc(CC(CC(=O)O)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid?
The InChIKey is PVFHLHCMOHBFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13-3-5-14(6-4-13)11-15(12-16(19)20)18-9-7-17(2)8-10-18/h3-6,15H,7-12H2,1-2H3,(H,19,20).
What are the key properties of 4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid?
4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid has a molecular weight of 276.38 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 82352197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).