2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide

C21H22N2O3 — CID 2598918

IUPAC2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O
InChIInChI=1S/C21H22N2O3/c1-13(2)10-11-23-20(25)16-9-8-15(12-17(16)21(23)26)19(24)22-18-7-5-4-6-14(18)3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)
InChIKeyIRSVUFAAQJMXPI-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.89
Rot. Bonds5

About 2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide

2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 2598918) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID2598918
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O
InChIInChI=1S/C21H22N2O3/c1-13(2)10-11-23-20(25)16-9-8-15(12-17(16)21(23)26)19(24)22-18-7-5-4-6-14(18)3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)
InChIKeyIRSVUFAAQJMXPI-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
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-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide (CID 2598918) is 2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide is Cc1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(CCC(C)C)C2=O.
What is the InChIKey of 2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is IRSVUFAAQJMXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(2)10-11-23-20(25)16-9-8-15(12-17(16)21(23)26)19(24)22-18-7-5-4-6-14(18)3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24).
What are the key properties of 2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide?
2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-N-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 2598918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).