3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one

C23H20N2O2 — CID 20866635

IUPAC3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
SMILESCC(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H20N2O2/c1-16(26)18-11-13-19(14-12-18)24-22-20-9-5-6-10-21(20)23(27)25(22)15-17-7-3-2-4-8-17/h2-14,22,24H,15H2,1H3
InChIKeyLPUNAFWYKSRMPO-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.66
Rot. Bonds5

About 3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one

3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one (PubChem CID 20866635) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
PubChem CID20866635
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
SMILESCC(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C23H20N2O2/c1-16(26)18-11-13-19(14-12-18)24-22-20-9-5-6-10-21(20)23(27)25(22)15-17-7-3-2-4-8-17/h2-14,22,24H,15H2,1H3
InChIKeyLPUNAFWYKSRMPO-UHFFFAOYSA-N
XLogP4.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-acetylanilino)-2-benzyl-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-acetylanilino)-2-benzyl-3H-isoindol-1-one?
The IUPAC name of 3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one (CID 20866635) is 3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one.
What is the SMILES notation for 3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one?
The canonical SMILES for 3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one is CC(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of 3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one?
The InChIKey is LPUNAFWYKSRMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-16(26)18-11-13-19(14-12-18)24-22-20-9-5-6-10-21(20)23(27)25(22)15-17-7-3-2-4-8-17/h2-14,22,24H,15H2,1H3.
What are the key properties of 3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one?
3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one has a molecular weight of 356.43 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one is sourced from PubChem (CID 20866635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).