N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

C21H22N2O3 — CID 2787062

IUPACN-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCc1ccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C21H22N2O3/c1-12(2)18(19(24)22-17-10-9-13(3)11-14(17)4)23-20(25)15-7-5-6-8-16(15)21(23)26/h5-12,18H,1-4H3,(H,22,24)
InChIKeyXPGVVUJVAAHTMP-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.56
Rot. Bonds4

About N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide

N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (PubChem CID 2787062) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
PubChem CID2787062
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
SMILESCc1ccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c(C)c1
InChIInChI=1S/C21H22N2O3/c1-12(2)18(19(24)22-17-10-9-13(3)11-14(17)4)23-20(25)15-7-5-6-8-16(15)21(23)26/h5-12,18H,1-4H3,(H,22,24)
InChIKeyXPGVVUJVAAHTMP-UHFFFAOYSA-N
XLogP3.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.56
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 N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide (CID 2787062) is N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is Cc1ccc(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
The InChIKey is XPGVVUJVAAHTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12(2)18(19(24)22-17-10-9-13(3)11-14(17)4)23-20(25)15-7-5-6-8-16(15)21(23)26/h5-12,18H,1-4H3,(H,22,24).
What are the key properties of N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide?
N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide has a molecular weight of 350.42 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 2787062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).