5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione

C20H15N3O3 — CID 3576433

IUPAC5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
SMILESNc1ccc(Oc2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C20H15N3O3/c21-14-3-5-15(6-4-14)26-16-7-8-17-18(10-16)20(25)23(19(17)24)12-13-2-1-9-22-11-13/h1-11H,12,21H2
InChIKeyBGDFTQNJGBLDBV-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.25
Rot. Bonds4

About 5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione

5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione (PubChem CID 3576433) has the molecular formula C20H15N3O3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
PubChem CID3576433
Molecular FormulaC20H15N3O3
Molecular Weight345.36 g/mol
Exact Mass345.11
IUPAC Name5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
SMILESNc1ccc(Oc2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C20H15N3O3/c21-14-3-5-15(6-4-14)26-16-7-8-17-18(10-16)20(25)23(19(17)24)12-13-2-1-9-22-11-13/h1-11H,12,21H2
InChIKeyBGDFTQNJGBLDBV-UHFFFAOYSA-N
XLogP3.25
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione (CID 3576433) is 5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione is Nc1ccc(Oc2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1.
What is the InChIKey of 5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is BGDFTQNJGBLDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O3/c21-14-3-5-15(6-4-14)26-16-7-8-17-18(10-16)20(25)23(19(17)24)12-13-2-1-9-22-11-13/h1-11H,12,21H2.
What are the key properties of 5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 345.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminophenoxy)-2-(pyridin-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 3576433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).