3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid

C16H24N2O2 — CID 4741828

IUPAC3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid
SMILESCc1cc(C)c(N2CCN(CCC(=O)O)CC2)c(C)c1
InChIInChI=1S/C16H24N2O2/c1-12-10-13(2)16(14(3)11-12)18-8-6-17(7-9-18)5-4-15(19)20/h10-11H,4-9H2,1-3H3,(H,19,20)
InChIKeyXTWBIYKUXWZDDD-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.21
Rot. Bonds4

About 3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid

3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid (PubChem CID 4741828) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid
PubChem CID4741828
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid
SMILESCc1cc(C)c(N2CCN(CCC(=O)O)CC2)c(C)c1
InChIInChI=1S/C16H24N2O2/c1-12-10-13(2)16(14(3)11-12)18-8-6-17(7-9-18)5-4-15(19)20/h10-11H,4-9H2,1-3H3,(H,19,20)
InChIKeyXTWBIYKUXWZDDD-UHFFFAOYSA-N
XLogP2.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]acetic acid
CID 4741827
3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid;dihydrochloride
CID 43810604
3-[4-(2,4-dimethylbenzoyl)piperidin-1-yl]propanoic acid
CID 136526221
methyl 4-(2,4,6-trimethylphenyl)piperazine-1-carboxylate
CID 113076313
2-methyl-1-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propan-1-one
CID 113076267
3-[4-(4-hydroxyphenyl)piperazin-1-yl]propanoic acid
CID 134069455
3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
3-oxo-3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoate
CID 2051651
3-[10-(2-carboxyethyl)-1,4,7,10-tetrazabicyclo[5.5.2]tetradecan-4-yl]propanoic acid
CID 22889167
3-(6,8-dimethyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)propanoic acid
CID 84638868
3-[4-(3,4-difluorophenyl)piperazin-1-yl]propanoic acid
CID 82488130
3-(4-methylpiperazin-1-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 110858181

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid (CID 4741828) is 3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid is Cc1cc(C)c(N2CCN(CCC(=O)O)CC2)c(C)c1.
What is the InChIKey of 3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid?
The InChIKey is XTWBIYKUXWZDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-10-13(2)16(14(3)11-12)18-8-6-17(7-9-18)5-4-15(19)20/h10-11H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid?
3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4,6-trimethylphenyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 4741828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).