3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid

C20H23ClN2O2 — CID 122034723

IUPAC3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESCC1(C)CN(c2ccc(Cl)cc2)CCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H23ClN2O2/c1-20(2)14-22(18-8-6-17(21)7-9-18)10-11-23(20)13-15-4-3-5-16(12-15)19(24)25/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,25)
InChIKeyMUCRVLXOMPQKCM-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.14
Rot. Bonds4

About 3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid

3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid (PubChem CID 122034723) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
PubChem CID122034723
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
SMILESCC1(C)CN(c2ccc(Cl)cc2)CCN1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H23ClN2O2/c1-20(2)14-22(18-8-6-17(21)7-9-18)10-11-23(20)13-15-4-3-5-16(12-15)19(24)25/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,25)
InChIKeyMUCRVLXOMPQKCM-UHFFFAOYSA-N
XLogP4.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
N-benzyl-3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]benzamide
CID 42858908
3-[(4-hydroxy-3,3-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 112747193
5-(4-benzyl-3,3-dimethylpiperazin-1-yl)pyrazine-2-carboxylic acid
CID 122048029
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-(2-methylpropyl)benzamide
CID 46055817
4-[(2,2,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 122029124
3-[(4-chlorophenyl)methyl]benzoic acid
CID 116927110
3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid
CID 122033182
3-(5-azaspiro[3.4]octan-5-ylmethyl)benzoic acid
CID 122033555
3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
CID 122034703
4-[[4-(2,2-dimethylpropanoyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 122032432

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid (CID 122034723) is 3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid is CC1(C)CN(c2ccc(Cl)cc2)CCN1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid?
The InChIKey is MUCRVLXOMPQKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-20(2)14-22(18-8-6-17(21)7-9-18)10-11-23(20)13-15-4-3-5-16(12-15)19(24)25/h3-9,12H,10-11,13-14H2,1-2H3,(H,24,25).
What are the key properties of 3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid?
3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid has a molecular weight of 358.87 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-chlorophenyl)-2,2-dimethylpiperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122034723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).