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

C18H20N2O2 — CID 43826187

IUPAC4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C18H20N2O2/c1-14-3-2-4-17(13-14)20-11-9-19(10-12-20)16-7-5-15(6-8-16)18(21)22/h2-8,13H,9-12H2,1H3,(H,21,22)
InChIKeyPOGATEDCNCACMI-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.02
Rot. Bonds3

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

4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid (PubChem CID 43826187) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
PubChem CID43826187
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C18H20N2O2/c1-14-3-2-4-17(13-14)20-11-9-19(10-12-20)16-7-5-15(6-8-16)18(21)22/h2-8,13H,9-12H2,1H3,(H,21,22)
InChIKeyPOGATEDCNCACMI-UHFFFAOYSA-N
XLogP3.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
[4-(3-methylphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295146
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 20993320
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
1-(3-methylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 171998032
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 57367851
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 108990024
N-methyl-4-[4-(3-methylphenyl)piperazin-1-yl]aniline
CID 112722053
5-[4-(3-methylphenyl)piperazin-1-yl]furan-2-carboxylic acid
CID 62205839

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid (CID 43826187) is 4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid is Cc1cccc(N2CCN(c3ccc(C(=O)O)cc3)CC2)c1.
What is the InChIKey of 4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is POGATEDCNCACMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-14-3-2-4-17(13-14)20-11-9-19(10-12-20)16-7-5-15(6-8-16)18(21)22/h2-8,13H,9-12H2,1H3,(H,21,22).
What are the key properties of 4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 296.37 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 43826187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).