4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid

C15H22N2O2 — CID 122029124

IUPAC4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2)C(C)(C)C1
InChIInChI=1S/C15H22N2O2/c1-15(2)11-16(3)8-9-17(15)10-12-4-6-13(7-5-12)14(18)19/h4-7H,8-11H2,1-3H3,(H,18,19)
InChIKeyIKGNOHIAGBVCLQ-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.91
Rot. Bonds3

About 4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid

4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid (PubChem CID 122029124) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid
PubChem CID122029124
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2ccc(C(=O)O)cc2)C(C)(C)C1
InChIInChI=1S/C15H22N2O2/c1-15(2)11-16(3)8-9-17(15)10-12-4-6-13(7-5-12)14(18)19/h4-7H,8-11H2,1-3H3,(H,18,19)
InChIKeyIKGNOHIAGBVCLQ-UHFFFAOYSA-N
XLogP1.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 122032432
4-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 55220247
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[[3-[(4-carboxyphenyl)methyl]-2,2-dimethyl-4,5-dioxoimidazolidin-1-yl]methyl]benzoic acid
CID 21401470
1-(4-benzyl-3,3-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 167400886
4-[(4-methyl-2-oxopiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 142651914
4-[(2-benzyl-2-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122032957
3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 122034723
(2S)-2-(4-benzyl-3,3-dimethylpiperazin-1-yl)butanoic acid
CID 124623182
4-[(3-methoxy-3-methylpiperidin-1-yl)methyl]benzoic acid
CID 107393386
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
benzoic acid;1,4-dimethylpiperazine
CID 166460840

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid (CID 122029124) is 4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid is CN1CCN(Cc2ccc(C(=O)O)cc2)C(C)(C)C1.
What is the InChIKey of 4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
The InChIKey is IKGNOHIAGBVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2)11-16(3)8-9-17(15)10-12-4-6-13(7-5-12)14(18)19/h4-7H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid?
4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 122029124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).