2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one

C24H28N2O3 — CID 10548552

IUPAC2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C24H28N2O3/c27-24-21-6-2-1-5-19(21)15-26(24)14-11-18-9-12-25(13-10-18)16-20-17-28-22-7-3-4-8-23(22)29-20/h1-8,18,20H,9-17H2
InChIKeyAHGHHUGEWXNAIS-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.58
Rot. Bonds5

About 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one

2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one (PubChem CID 10548552) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one
PubChem CID10548552
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CCC1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C24H28N2O3/c27-24-21-6-2-1-5-19(21)15-26(24)14-11-18-9-12-25(13-10-18)16-20-17-28-22-7-3-4-8-23(22)29-20/h1-8,18,20H,9-17H2
InChIKeyAHGHHUGEWXNAIS-UHFFFAOYSA-N
XLogP3.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one (CID 10548552) is 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CCC1CCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one?
The InChIKey is AHGHHUGEWXNAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c27-24-21-6-2-1-5-19(21)15-26(24)14-11-18-9-12-25(13-10-18)16-20-17-28-22-7-3-4-8-23(22)29-20/h1-8,18,20H,9-17H2.
What are the key properties of 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one?
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 392.50 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 10548552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).