3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one

C22H20N2O2 — CID 20855254

IUPAC3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(NC2c3ccccc3C(=O)N2c2ccccc2C)cc1
InChIInChI=1S/C22H20N2O2/c1-15-7-3-6-10-20(15)24-21(18-8-4-5-9-19(18)22(24)25)23-16-11-13-17(26-2)14-12-16/h3-14,21,23H,1-2H3
InChIKeyHDCGFUARIURHJW-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.77
Rot. Bonds4

About 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one

3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one (PubChem CID 20855254) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
PubChem CID20855254
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(NC2c3ccccc3C(=O)N2c2ccccc2C)cc1
InChIInChI=1S/C22H20N2O2/c1-15-7-3-6-10-20(15)24-21(18-8-4-5-9-19(18)22(24)25)23-16-11-13-17(26-2)14-12-16/h3-14,21,23H,1-2H3
InChIKeyHDCGFUARIURHJW-UHFFFAOYSA-N
XLogP4.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one (CID 20855254) is 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one is COc1ccc(NC2c3ccccc3C(=O)N2c2ccccc2C)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
The InChIKey is HDCGFUARIURHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-15-7-3-6-10-20(15)24-21(18-8-4-5-9-19(18)22(24)25)23-16-11-13-17(26-2)14-12-16/h3-14,21,23H,1-2H3.
What are the key properties of 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one?
3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one has a molecular weight of 344.41 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-2-(2-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 20855254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).