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

C20H32N2O2 — CID 122035157

IUPAC4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)CC(C)(C)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H32N2O2/c1-19(2,3)15-20(4,5)22-12-10-21(11-13-22)14-16-6-8-17(9-7-16)18(23)24/h6-9H,10-15H2,1-5H3,(H,23,24)
InChIKeyCTCPVCYDFJGLNU-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.72
Rot. Bonds5

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

4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 122035157) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid
PubChem CID122035157
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)(C)CC(C)(C)N1CCN(Cc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C20H32N2O2/c1-19(2,3)15-20(4,5)22-12-10-21(11-13-22)14-16-6-8-17(9-7-16)18(23)24/h6-9H,10-15H2,1-5H3,(H,23,24)
InChIKeyCTCPVCYDFJGLNU-UHFFFAOYSA-N
XLogP3.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[(4-tert-butylpiperazin-1-yl)methyl]benzoic acid
CID 61432695
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
4-[(4-butylpiperazin-1-yl)methyl]benzoic acid
CID 20795311
4-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]benzoic acid;dihydrochloride
CID 139211314
2-[4-(carboxymethyl)-7-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 176864130
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
2,2-dimethyl-1-[4-(piperidin-1-ylmethyl)phenyl]propan-1-one
CID 158551228
4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid
CID 23642226
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
2-[4-(carboxymethyl)-7-[[4-(methylcarbamoyl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 177187623
2-(4-benzylpiperazin-1-yl)-N,N,2-trimethylpropanamide
CID 22314816

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid (CID 122035157) is 4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid is CC(C)(C)CC(C)(C)N1CCN(Cc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is CTCPVCYDFJGLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-19(2,3)15-20(4,5)22-12-10-21(11-13-22)14-16-6-8-17(9-7-16)18(23)24/h6-9H,10-15H2,1-5H3,(H,23,24).
What are the key properties of 4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid?
4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 332.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4,4-trimethylpentan-2-yl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122035157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).