2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid

C11H22N2O2 — CID 22683944

IUPAC2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid
SMILESCCN1CCN(C(C(=O)O)C(C)C)CC1
InChIInChI=1S/C11H22N2O2/c1-4-12-5-7-13(8-6-12)10(9(2)3)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyGBPVDPXRIWJBHJ-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.73
Rot. Bonds4

About 2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid

2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid (PubChem CID 22683944) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid
PubChem CID22683944
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid
SMILESCCN1CCN(C(C(=O)O)C(C)C)CC1
InChIInChI=1S/C11H22N2O2/c1-4-12-5-7-13(8-6-12)10(9(2)3)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyGBPVDPXRIWJBHJ-UHFFFAOYSA-N
XLogP0.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-sec-Butyl-piperazin-1-yl)-acetic acid
CID 2757327
3-Methyl-2-(piperidin-1-yl)butanoic acid hydrochloride
CID 45792024
2-[Carboxymethyl(propan-2-yl)amino]-3-methylbutanoic acid
CID 23326141
(2S)-2-(4-cyclopentylpiperazin-1-yl)butanoic acid
CID 129367844
(1-Carboxy-2-methylpropyl)-trimethylazanium
CID 18628338
Valine betaine
CID 15003842
Ethyl 2-(4-ethyl-4-methylpiperazin-4-ium-1-yl)-3-methylbutanoate
CID 3065844
3-Methyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 55140001
2-[4-(2,2,2-Trifluoroethyl)piperazin-1-yl]butanoic acid
CID 62968589
2-[4-(3-Fluoropropyl)piperazin-1-yl]propanoic acid
CID 81114597
2-[4-(2,2-Difluoroethyl)piperazin-1-yl]butanoic acid
CID 120488390
2-[4-(2,2,3,3-Tetrafluoropropyl)piperazin-1-yl]butanoic acid
CID 120488471

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid (CID 22683944) is 2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid is CCN1CCN(C(C(=O)O)C(C)C)CC1.
What is the InChIKey of 2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid?
The InChIKey is GBPVDPXRIWJBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-4-12-5-7-13(8-6-12)10(9(2)3)11(14)15/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid?
2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid has a molecular weight of 214.31 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylpiperazin-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 22683944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).