6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

C22H25N3O2 — CID 130376870

IUPAC6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ccc3c(c2)C(=O)NC3)CC1
InChIInChI=1S/C22H25N3O2/c1-15(17-3-2-16-6-11-27-21(16)12-17)24-7-9-25(10-8-24)19-5-4-18-14-23-22(26)20(18)13-19/h2-5,12-13,15H,6-11,14H2,1H3,(H,23,26)
InChIKeyNLILMNGOZWUXBS-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.75
Rot. Bonds3

About 6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one

6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (PubChem CID 130376870) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
PubChem CID130376870
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one
SMILESCC(c1ccc2c(c1)OCC2)N1CCN(c2ccc3c(c2)C(=O)NC3)CC1
InChIInChI=1S/C22H25N3O2/c1-15(17-3-2-16-6-11-27-21(16)12-17)24-7-9-25(10-8-24)19-5-4-18-14-23-22(26)20(18)13-19/h2-5,12-13,15H,6-11,14H2,1H3,(H,23,26)
InChIKeyNLILMNGOZWUXBS-UHFFFAOYSA-N
XLogP2.75
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one (CID 130376870) is 6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is CC(c1ccc2c(c1)OCC2)N1CCN(c2ccc3c(c2)C(=O)NC3)CC1.
What is the InChIKey of 6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is NLILMNGOZWUXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15(17-3-2-16-6-11-27-21(16)12-17)24-7-9-25(10-8-24)19-5-4-18-14-23-22(26)20(18)13-19/h2-5,12-13,15H,6-11,14H2,1H3,(H,23,26).
What are the key properties of 6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one?
6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 363.46 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(2,3-dihydro-1-benzofuran-6-yl)ethyl]piperazin-1-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 130376870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).