3-(4-methylpiperazin-1-yl)benzoic acid

C12H16N2O2 — CID 4741681

IUPAC3-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C12H16N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyHALATUFUWLWCQV-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.14
Rot. Bonds2

About 3-(4-methylpiperazin-1-yl)benzoic acid

3-(4-methylpiperazin-1-yl)benzoic acid (PubChem CID 4741681) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)benzoic acid
PubChem CID4741681
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name3-(4-methylpiperazin-1-yl)benzoic acid
SMILESCN1CCN(c2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C12H16N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16)
InChIKeyHALATUFUWLWCQV-UHFFFAOYSA-N
XLogP1.14
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)benzoic acid?
The IUPAC name of 3-(4-methylpiperazin-1-yl)benzoic acid (CID 4741681) is 3-(4-methylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)benzoic acid is CN1CCN(c2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)benzoic acid?
The InChIKey is HALATUFUWLWCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-13-5-7-14(8-6-13)11-4-2-3-10(9-11)12(15)16/h2-4,9H,5-8H2,1H3,(H,15,16).
What are the key properties of 3-(4-methylpiperazin-1-yl)benzoic acid?
3-(4-methylpiperazin-1-yl)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 4741681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).