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

C18H19ClN2O2 — CID 22687750

IUPAC2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H19ClN2O2/c19-15-5-3-6-16(12-15)21-10-8-20(9-11-21)13-14-4-1-2-7-17(14)18(22)23/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyFRZQNNNYSOEIDP-UHFFFAOYSA-N
MW330.81 g/mol
LogP3.36
Rot. Bonds4

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

2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 22687750) has the molecular formula C18H19ClN2O2 and a molecular weight of 330.81 g/mol. Its IUPAC name is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID22687750
Molecular FormulaC18H19ClN2O2
Molecular Weight330.81 g/mol
Exact Mass330.11
IUPAC Name2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H19ClN2O2/c19-15-5-3-6-16(12-15)21-10-8-20(9-11-21)13-14-4-1-2-7-17(14)18(22)23/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyFRZQNNNYSOEIDP-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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid (CID 22687750) is 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is FRZQNNNYSOEIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2/c19-15-5-3-6-16(12-15)21-10-8-20(9-11-21)13-14-4-1-2-7-17(14)18(22)23/h1-7,12H,8-11,13H2,(H,22,23).
What are the key properties of 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid?
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic 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 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 22687750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).