3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid

C17H26N2O2 — CID 65420985

IUPAC3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(CC(=O)O)N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C17H26N2O2/c1-12-9-13(2)17(14(3)10-12)15(11-16(20)21)19-7-5-18(4)6-8-19/h9-10,15H,5-8,11H2,1-4H3,(H,20,21)
InChIKeyCYEYVFDUMOWLIA-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.38
Rot. Bonds4

About 3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid

3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid (PubChem CID 65420985) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
PubChem CID65420985
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
SMILESCc1cc(C)c(C(CC(=O)O)N2CCN(C)CC2)c(C)c1
InChIInChI=1S/C17H26N2O2/c1-12-9-13(2)17(14(3)10-12)15(11-16(20)21)19-7-5-18(4)6-8-19/h9-10,15H,5-8,11H2,1-4H3,(H,20,21)
InChIKeyCYEYVFDUMOWLIA-UHFFFAOYSA-N
XLogP2.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-pyrrolidin-1-yl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 64527351
3-(furan-2-yl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 82129783
3-(4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 65419472
4-(4-methylphenyl)-3-(4-methylpiperazin-1-yl)butanoic acid
CID 82352197
1-[(1R)-3-methyl-1-(2,4,6-trimethylphenyl)but-3-enyl]piperazine
CID 171290602
4-methyl-3-(4-methylpiperazin-1-yl)pentanoic acid
CID 65422292
2-(2,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)ethanol
CID 116860255
3-cyclohexyl-3-(2,4,6-trimethylphenyl)propanoic acid
CID 82045661
3-(2-fluoro-4,6-dimethylphenyl)butanoic acid
CID 84781229
(2R)-4-(2-methylanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 7421951
1-[(1S)-2-fluoro-1-(2,4,6-trimethylphenyl)ethyl]piperazine;hydrochloride
CID 171181928
3-(azepan-1-yl)-3-(4-bromo-3-methylphenyl)propanoic acid
CID 66480513

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid (CID 65420985) is 3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid is Cc1cc(C)c(C(CC(=O)O)N2CCN(C)CC2)c(C)c1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid?
The InChIKey is CYEYVFDUMOWLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12-9-13(2)17(14(3)10-12)15(11-16(20)21)19-7-5-18(4)6-8-19/h9-10,15H,5-8,11H2,1-4H3,(H,20,21).
What are the key properties of 3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid?
3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid has a molecular weight of 290.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-3-(2,4,6-trimethylphenyl)propanoic acid is sourced from PubChem (CID 65420985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).