2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one

C22H19BrN2O — CID 20866710

IUPAC2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
SMILESCc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)ccc1Br
InChIInChI=1S/C22H19BrN2O/c1-15-13-17(11-12-20(15)23)24-21-18-9-5-6-10-19(18)22(26)25(21)14-16-7-3-2-4-8-16/h2-13,21,24H,14H2,1H3
InChIKeyMUWMIRPBSLNKMY-UHFFFAOYSA-N
MW407.31 g/mol
LogP5.52
Rot. Bonds4

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

2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one (PubChem CID 20866710) has the molecular formula C22H19BrN2O and a molecular weight of 407.31 g/mol. Its IUPAC name is 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
PubChem CID20866710
Molecular FormulaC22H19BrN2O
Molecular Weight407.31 g/mol
Exact Mass406.07
IUPAC Name2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
SMILESCc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)ccc1Br
InChIInChI=1S/C22H19BrN2O/c1-15-13-17(11-12-20(15)23)24-21-18-9-5-6-10-19(18)22(26)25(21)14-16-7-3-2-4-8-16/h2-13,21,24H,14H2,1H3
InChIKeyMUWMIRPBSLNKMY-UHFFFAOYSA-N
XLogP5.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.31
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-benzyl-3-(4-bromo-3-methylanilino)-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

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
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-(2-ethylanilino)-3H-isoindol-1-one
CID 20866645
3-(4-bromo-3-methylanilino)-2-(5-chloro-2-pyridinyl)-3H-isoindol-1-one
CID 20866718
ethyl 4-[1-(4-bromo-3-methylanilino)-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 46253451
ethyl 2-[(2-benzyl-3-oxo-1H-isoindol-1-yl)amino]benzoate
CID 20866712
6-benzyl-7-(3-fluoro-4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 20866653
2-benzyl-3-(4-morpholin-4-ylsulfonylanilino)-3H-isoindol-1-one
CID 20866638
3-(3-chloro-4-fluoroanilino)-2-[(2-chlorophenyl)methyl]-3H-isoindol-1-one
CID 20854808
(3R)-3-[4-(4-benzylpiperazine-1-carbonyl)anilino]-2-[(4-fluorophenyl)methyl]-3H-isoindol-1-one
CID 98404370

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one?
The IUPAC name of 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one (CID 20866710) is 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one is Cc1cc(NC2c3ccccc3C(=O)N2Cc2ccccc2)ccc1Br.
What is the InChIKey of 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one?
The InChIKey is MUWMIRPBSLNKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O/c1-15-13-17(11-12-20(15)23)24-21-18-9-5-6-10-19(18)22(26)25(21)14-16-7-3-2-4-8-16/h2-13,21,24H,14H2,1H3.
What are the key properties of 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one?
2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one has a molecular weight of 407.31 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20866710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).