4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid

C18H19ClN2O2 — CID 751483

IUPAC4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H19ClN2O2/c19-16-2-1-3-17(12-16)21-10-8-20(9-11-21)13-14-4-6-15(7-5-14)18(22)23/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyGBTKMBSDYDGBMP-UHFFFAOYSA-N
MW330.82 g/mol
LogP3.36
Rot. Bonds4

About 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid

4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 751483) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID751483
Molecular FormulaC18H19ClN2O2
Molecular Weight330.82 g/mol
Exact Mass330.11
IUPAC Name4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H19ClN2O2/c19-16-2-1-3-17(12-16)21-10-8-20(9-11-21)13-14-4-6-15(7-5-14)18(22)23/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyGBTKMBSDYDGBMP-UHFFFAOYSA-N
XLogP3.36
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836
1-(3-chlorophenyl)-4-[(4-fluorophenyl)methyl]piperazine
CID 763195
3-(4-benzylpiperazin-1-yl)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-1-one
CID 155565209
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
1-(3-chlorophenyl)-4-[(2-chloro-4-pyridinyl)methyl]piperazine
CID 62047060
1-[(4-butoxyphenyl)methyl]-4-(3-chlorophenyl)piperazine
CID 2244902
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542
4-[4-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]phenyl]-4-oxobutanoic acid
CID 14423689
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrimidine
CID 171909306
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid (CID 751483) is 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is GBTKMBSDYDGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c19-16-2-1-3-17(12-16)21-10-8-20(9-11-21)13-14-4-6-15(7-5-14)18(22)23/h1-7,12H,8-11,13H2,(H,22,23).
What are the key properties of 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid?
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 330.82 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 751483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).