4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid

C18H18N2O4 — CID 86748187

IUPAC4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C18H18N2O4/c21-17(22)13-1-5-15(6-2-13)19-9-11-20(12-10-19)16-7-3-14(4-8-16)18(23)24/h1-8H,9-12H2,(H,21,22)(H,23,24)
InChIKeyJQLZUXPHKGHGSS-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.41
Rot. Bonds4

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

4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid (PubChem CID 86748187) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
PubChem CID86748187
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C18H18N2O4/c21-17(22)13-1-5-15(6-2-13)19-9-11-20(12-10-19)16-7-3-14(4-8-16)18(23)24/h1-8H,9-12H2,(H,21,22)(H,23,24)
InChIKeyJQLZUXPHKGHGSS-UHFFFAOYSA-N
XLogP2.41
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydroxypyrrolidin-1-yl)benzoic acid
CID 106669870
4-(1-oxo-1,4-thiazinan-4-yl)benzoic acid
CID 55150925
[4-(aziridin-1-yl)phenyl]-phenylmethanone
CID 102156745
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980
4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid
CID 134557608
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
4-(4-methyl-1,4-diazepan-1-yl)benzoic acid;hydrate;hydrochloride
CID 18525908
4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
CID 143852634
4-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]benzoic acid
CID 175746018
4-(4-cyclopropyl-1,4-diazepan-1-yl)benzoic acid
CID 69089179
4-[4-(4-phenylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051557

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid (CID 86748187) is 4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is JQLZUXPHKGHGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-17(22)13-1-5-15(6-2-13)19-9-11-20(12-10-19)16-7-3-14(4-8-16)18(23)24/h1-8H,9-12H2,(H,21,22)(H,23,24).
What are the key properties of 4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid?
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 86748187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).