3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one

C13H16N2O2 — CID 3591959

IUPAC3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one
SMILESCN1CCN(C2OC(=O)c3ccccc32)CC1
InChIInChI=1S/C13H16N2O2/c1-14-6-8-15(9-7-14)12-10-4-2-3-5-11(10)13(16)17-12/h2-5,12H,6-9H2,1H3
InChIKeyUGMOURHXPFNHEE-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.10
Rot. Bonds1

About 3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one

3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one (PubChem CID 3591959) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one
PubChem CID3591959
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one
SMILESCN1CCN(C2OC(=O)c3ccccc32)CC1
InChIInChI=1S/C13H16N2O2/c1-14-6-8-15(9-7-14)12-10-4-2-3-5-11(10)13(16)17-12/h2-5,12H,6-9H2,1H3
InChIKeyUGMOURHXPFNHEE-UHFFFAOYSA-N
XLogP1.10
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one (CID 3591959) is 3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one is CN1CCN(C2OC(=O)c3ccccc32)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one?
The InChIKey is UGMOURHXPFNHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14-6-8-15(9-7-14)12-10-4-2-3-5-11(10)13(16)17-12/h2-5,12H,6-9H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one?
3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one has a molecular weight of 232.28 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 3591959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).