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

C18H20N2O2 — CID 10827784

IUPAC4-[phenyl(piperazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C18H20N2O2/c21-18(22)16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2,(H,21,22)
InChIKeyNWKKSXLNAFXOIV-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.38
Rot. Bonds4

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

4-[phenyl(piperazin-1-yl)methyl]benzoic acid (PubChem CID 10827784) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[phenyl(piperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[phenyl(piperazin-1-yl)methyl]benzoic acid
PubChem CID10827784
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[phenyl(piperazin-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIInChI=1S/C18H20N2O2/c21-18(22)16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2,(H,21,22)
InChIKeyNWKKSXLNAFXOIV-UHFFFAOYSA-N
XLogP2.38
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[phenyl(piperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[phenyl(piperazin-1-yl)methyl]benzoic acid (CID 10827784) is 4-[phenyl(piperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[phenyl(piperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[phenyl(piperazin-1-yl)methyl]benzoic acid is O=C(O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1.
What is the InChIKey of 4-[phenyl(piperazin-1-yl)methyl]benzoic acid?
The InChIKey is NWKKSXLNAFXOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c21-18(22)16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2,(H,21,22).
What are the key properties of 4-[phenyl(piperazin-1-yl)methyl]benzoic acid?
4-[phenyl(piperazin-1-yl)methyl]benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenyl(piperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 10827784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).