4-(1-methylpiperazin-2-yl)benzoic acid

C12H16N2O2 — CID 116989147

IUPAC4-(1-methylpiperazin-2-yl)benzoic acid
SMILESCN1CCNCC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O2/c1-14-7-6-13-8-11(14)9-2-4-10(5-3-9)12(15)16/h2-5,11,13H,6-8H2,1H3,(H,15,16)
InChIKeyCGPKNIAAXBUAIF-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.96
Rot. Bonds2

About 4-(1-methylpiperazin-2-yl)benzoic acid

4-(1-methylpiperazin-2-yl)benzoic acid (PubChem CID 116989147) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(1-methylpiperazin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-methylpiperazin-2-yl)benzoic acid
PubChem CID116989147
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-(1-methylpiperazin-2-yl)benzoic acid
SMILESCN1CCNCC1c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O2/c1-14-7-6-13-8-11(14)9-2-4-10(5-3-9)12(15)16/h2-5,11,13H,6-8H2,1H3,(H,15,16)
InChIKeyCGPKNIAAXBUAIF-UHFFFAOYSA-N
XLogP0.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-methylpiperazin-2-yl)methyl]benzoic acid
CID 18440347
1-methyl-2-(4-propan-2-ylphenyl)piperazine
CID 82021257
(2R)-1-methyl-2-pyridin-4-ylpiperazine
CID 28804916
2-chloro-4-(1-methylpiperazin-2-yl)phenol
CID 82679784
1-[4-(1-phenylpiperazin-2-yl)phenyl]ethanone
CID 175135237
3-(1-methylpiperazin-2-yl)phenol
CID 55262595
1-methyl-2-(4-propoxyphenyl)piperazine
CID 82290917
2-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methylpiperazine
CID 83325529
4-(4-methylpiperidin-3-yl)benzoic acid
CID 165482617
2-(1,3-benzodioxol-5-yl)-1-methylpiperazine
CID 70977935
4-[(3S)-piperidin-3-yl]benzoic acid;hydrochloride
CID 154574772
N,N-dimethyl-5-(1-methylpiperazin-2-yl)pyridin-2-amine
CID 131540861

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperazin-2-yl)benzoic acid?
The IUPAC name of 4-(1-methylpiperazin-2-yl)benzoic acid (CID 116989147) is 4-(1-methylpiperazin-2-yl)benzoic acid.
What is the SMILES notation for 4-(1-methylpiperazin-2-yl)benzoic acid?
The canonical SMILES for 4-(1-methylpiperazin-2-yl)benzoic acid is CN1CCNCC1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-methylpiperazin-2-yl)benzoic acid?
The InChIKey is CGPKNIAAXBUAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14-7-6-13-8-11(14)9-2-4-10(5-3-9)12(15)16/h2-5,11,13H,6-8H2,1H3,(H,15,16).
What are the key properties of 4-(1-methylpiperazin-2-yl)benzoic acid?
4-(1-methylpiperazin-2-yl)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpiperazin-2-yl)benzoic acid is sourced from PubChem (CID 116989147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).