3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid

C18H19ClN2O2 — CID 110452600

IUPAC3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H19ClN2O2/c19-16-7-6-15(18(22)23)12-17(16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyGUXDYSUDWUZDDP-UHFFFAOYSA-N
MW330.81 g/mol
LogP3.36
Rot. Bonds4

About 3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid

3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid (PubChem CID 110452600) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.81 g/mol. Its IUPAC name is 3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid.

Molecular Properties

Compound Name3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
PubChem CID110452600
Molecular FormulaC18H19ClN2O2
Molecular Weight330.81 g/mol
Exact Mass330.11
IUPAC Name3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(N2CCN(Cc3ccccc3)CC2)c1
InChIInChI=1S/C18H19ClN2O2/c19-16-7-6-15(18(22)23)12-17(16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyGUXDYSUDWUZDDP-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 ≤ 500330.81
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-pyrrolidin-1-ylbenzoic acid
CID 7148434
4-chloro-3-piperidin-1-ylbenzoic acid
CID 7148438
4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]benzoic acid
CID 23964120
4-(4-benzylpiperazin-1-yl)-2-methylquinoline-7-carboxylic acid
CID 7138046
3-[[4-(3-chloro-2-methylphenyl)-1,4-diazepan-1-yl]methyl]benzoic acid
CID 122034044
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrole-2-carboxylic acid
CID 134499385
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998
4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 42858799
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
ethyl 4-(4-benzylpiperazin-1-yl)-3-pyrrol-1-ylbenzoate
CID 91674795

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid?
The IUPAC name of 3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid (CID 110452600) is 3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid.
What is the SMILES notation for 3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid?
The canonical SMILES for 3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid is O=C(O)c1ccc(Cl)c(N2CCN(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid?
The InChIKey is GUXDYSUDWUZDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c19-16-7-6-15(18(22)23)12-17(16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23).
What are the key properties of 3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid?
3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid has a molecular weight of 330.81 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 3-(4-benzylpiperazin-1-yl)-4-chlorobenzoic acid is sourced from PubChem (CID 110452600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).