3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid

C15H22N2O2 — CID 122034179

IUPAC3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCCN1CCN(Cc2cccc(C(=O)O)c2)C(C)C1
InChIInChI=1S/C15H22N2O2/c1-3-16-7-8-17(12(2)10-16)11-13-5-4-6-14(9-13)15(18)19/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyMZEKLCGWZRHFOK-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.91
Rot. Bonds4

About 3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid

3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 122034179) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
PubChem CID122034179
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
SMILESCCN1CCN(Cc2cccc(C(=O)O)c2)C(C)C1
InChIInChI=1S/C15H22N2O2/c1-3-16-7-8-17(12(2)10-16)11-13-5-4-6-14(9-13)15(18)19/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,18,19)
InChIKeyMZEKLCGWZRHFOK-UHFFFAOYSA-N
XLogP1.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,4-diethylpiperazin-1-yl)methyl]benzoic acid
CID 122035094
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
3-[(4-ethyl-2-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 122033180
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methyl]benzoic acid
CID 79920463
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]benzoic acid
CID 114593971
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzamide
CID 75435664
3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
CID 122029016
3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
CID 122034703
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
3-[(3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)methyl]benzoic acid
CID 122032721

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid (CID 122034179) is 3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid is CCN1CCN(Cc2cccc(C(=O)O)c2)C(C)C1.
What is the InChIKey of 3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is MZEKLCGWZRHFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-16-7-8-17(12(2)10-16)11-13-5-4-6-14(9-13)15(18)19/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid?
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122034179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).