2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one

C23H22N2O — CID 20866645

IUPAC2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
SMILESCCc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H22N2O/c1-2-18-12-6-9-15-21(18)24-22-19-13-7-8-14-20(19)23(26)25(22)16-17-10-4-3-5-11-17/h3-15,22,24H,2,16H2,1H3
InChIKeyMVGKWOXGLVVOKZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.02
Rot. Bonds5

About 2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one

2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one (PubChem CID 20866645) has the molecular formula C23H22N2O and a molecular weight of 342.44 g/mol. Its IUPAC name is 2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
PubChem CID20866645
Molecular FormulaC23H22N2O
Molecular Weight342.44 g/mol
Exact Mass342.17
IUPAC Name2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one
SMILESCCc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C23H22N2O/c1-2-18-12-6-9-15-21(18)24-22-19-13-7-8-14-20(19)23(26)25(22)16-17-10-4-3-5-11-17/h3-15,22,24H,2,16H2,1H3
InChIKeyMVGKWOXGLVVOKZ-UHFFFAOYSA-N
XLogP5.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-3-(2-ethylanilino)-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

Related Compounds

ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate
CID 20866712
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
N-[4-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]phenyl]acetamide
CID 46256528
2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one
CID 20854820
3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
CID 20866635
2-benzyl-3-(3,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20866652
2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
CID 20866710
2-(5-chloro-2-pyridinyl)-3-(2-ethylanilino)-3H-isoindol-1-one
CID 20866677
2-[(4-ethylphenyl)methyl]-3-hydroxy-3H-isoindol-1-one
CID 143155464
2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one
CID 20854952
(3S)-2-benzyl-3-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-3H-isoindol-1-one
CID 11893244
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
CID 20854818

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one (CID 20866645) is 2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one is CCc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one?
The InChIKey is MVGKWOXGLVVOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O/c1-2-18-12-6-9-15-21(18)24-22-19-13-7-8-14-20(19)23(26)25(22)16-17-10-4-3-5-11-17/h3-15,22,24H,2,16H2,1H3.
What are the key properties of 2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one?
2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one has a molecular weight of 342.44 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-ethylanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20866645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).