N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide

C20H20N2O3 — CID 26268853

IUPACN-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1
InChIInChI=1S/C20H20N2O3/c1-3-4-5-13-6-9-15(10-7-13)21-18(23)14-8-11-16-17(12-14)20(25)22(2)19(16)24/h6-12H,3-5H2,1-2H3,(H,21,23)
InChIKeyOTUWJTDVWJWVSY-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.51
Rot. Bonds5

About N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide

N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 26268853) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID26268853
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC NameN-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1
InChIInChI=1S/C20H20N2O3/c1-3-4-5-13-6-9-15(10-7-13)21-18(23)14-8-11-16-17(12-14)20(25)22(2)19(16)24/h6-12H,3-5H2,1-2H3,(H,21,23)
InChIKeyOTUWJTDVWJWVSY-UHFFFAOYSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 46554436
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
N-(4-butylphenyl)-4-hydroxy-3-methylbenzamide
CID 107676610
2-methyl-1,3-dioxo-N-(4-piperidin-1-ylphenyl)isoindole-5-carboxamide
CID 26289690
N-(4-acetamidophenyl)-1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 27648770
2-butyl-N-(1-methylpyrazol-4-yl)-1,3-dioxoisoindole-5-carboxamide
CID 32603541
N-(4-butylphenyl)-1-methylbenzimidazole-5-carboxamide
CID 100775922
N-(4-butylphenyl)-4-fluoro-3-sulfanylbenzamide
CID 107022704
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
N-[4-(2-methoxyphenoxy)phenyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 27901826
4-butyl-N-(4-methylphenyl)benzamide;prop-1-ene
CID 142028227
3,4-dichloro-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzamide
CID 5303031

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide (CID 26268853) is N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide is CCCCc1ccc(NC(=O)c2ccc3c(c2)C(=O)N(C)C3=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is OTUWJTDVWJWVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-4-5-13-6-9-15(10-7-13)21-18(23)14-8-11-16-17(12-14)20(25)22(2)19(16)24/h6-12H,3-5H2,1-2H3,(H,21,23).
What are the key properties of N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide?
N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 26268853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).