3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid

C16H23ClN2O2 — CID 102669952

IUPAC3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)CN1CCN(Cc2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C16H23ClN2O2/c1-12(2)10-18-5-7-19(8-6-18)11-14-4-3-13(16(20)21)9-15(14)17/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,20,21)
InChIKeyFPSBEITUQBSPMR-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.81
Rot. Bonds5

About 3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid

3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 102669952) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID102669952
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
SMILESCC(C)CN1CCN(Cc2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C16H23ClN2O2/c1-12(2)10-18-5-7-19(8-6-18)11-14-4-3-13(16(20)21)9-15(14)17/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,20,21)
InChIKeyFPSBEITUQBSPMR-UHFFFAOYSA-N
XLogP2.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
CID 166594026
3-chloro-4-[(4,4-diethylpiperidin-1-yl)methyl]benzoic acid
CID 102669962
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
CID 102670024
3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 102669988
(3-chloro-4-methylphenyl)-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 59278521
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
3-methyl-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 114485404
5-chloro-6-[4-(2-methylpropyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 62775906
4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
CID 138057941

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid (CID 102669952) is 3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid is CC(C)CN1CCN(Cc2ccc(C(=O)O)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is FPSBEITUQBSPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12(2)10-18-5-7-19(8-6-18)11-14-4-3-13(16(20)21)9-15(14)17/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid?
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 310.82 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 102669952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).