2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide

C21H22N2O3 — CID 2599545

IUPAC2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cccc(C)c3C)cc2C1=O
InChIInChI=1S/C21H22N2O3/c1-4-5-11-23-20(25)16-10-9-15(12-17(16)21(23)26)19(24)22-18-8-6-7-13(2)14(18)3/h6-10,12H,4-5,11H2,1-3H3,(H,22,24)
InChIKeyQINXBOCFZRIZOK-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.95
Rot. Bonds5

About 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 2599545) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID2599545
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)Nc3cccc(C)c3C)cc2C1=O
InChIInChI=1S/C21H22N2O3/c1-4-5-11-23-20(25)16-10-9-15(12-17(16)21(23)26)19(24)22-18-8-6-7-13(2)14(18)3/h6-10,12H,4-5,11H2,1-3H3,(H,22,24)
InChIKeyQINXBOCFZRIZOK-UHFFFAOYSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 2599545) is 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)Nc3cccc(C)c3C)cc2C1=O.
What is the InChIKey of 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is QINXBOCFZRIZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-5-11-23-20(25)16-10-9-15(12-17(16)21(23)26)19(24)22-18-8-6-7-13(2)14(18)3/h6-10,12H,4-5,11H2,1-3H3,(H,22,24).
What are the key properties of 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 2599545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).