N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide

C21H22N2O3 — CID 3872761

IUPACN-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide
SMILESCc1cccc(N2C(=O)c3ccc(NC(=O)CC(C)C)cc3C2=O)c1C
InChIInChI=1S/C21H22N2O3/c1-12(2)10-19(24)22-15-8-9-16-17(11-15)21(26)23(20(16)25)18-7-5-6-13(3)14(18)4/h5-9,11-12H,10H2,1-4H3,(H,22,24)
InChIKeyCERBCOVVXIELAV-UHFFFAOYSA-N
MW350.42 g/mol
LogP4.09
Rot. Bonds4

About N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide

N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide (PubChem CID 3872761) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide
PubChem CID3872761
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide
SMILESCc1cccc(N2C(=O)c3ccc(NC(=O)CC(C)C)cc3C2=O)c1C
InChIInChI=1S/C21H22N2O3/c1-12(2)10-19(24)22-15-8-9-16-17(11-15)21(26)23(20(16)25)18-7-5-6-13(3)14(18)4/h5-9,11-12H,10H2,1-4H3,(H,22,24)
InChIKeyCERBCOVVXIELAV-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
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-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-2-methylbenzamide
CID 3536498
2-(3,4-dimethoxyphenyl)-N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]acetamide
CID 2896704
N-[3-(1,3-dioxoisoindol-2-yl)-2-methylphenyl]-3-methylbutanamide
CID 168516325
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-(2,3-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1189957
2-(2,3-dimethylphenyl)-N-[2-(4-methylanilino)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108767308
3-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947113
N-[2-[5-[5-(2,2-dimethylpropanoylamino)-1,3-dioxoisoindol-2-yl]naphthalen-1-yl]-1,3-dioxoisoindol-5-yl]-2,2-dimethylpropanamide
CID 3513479
2-(2,3-dimethylphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 108760669
2-(2,3-dimethylphenyl)-5-[4-[4-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]phenoxy]isoindole-1,3-dione
CID 3108252
N-(4-fluoro-3-methylphenyl)-3-methylbutanamide
CID 110776354
3-methyl-N-(1-oxo-3H-2-benzofuran-5-yl)butanamide
CID 860482
[2-(3-bromoanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802518

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide?
The IUPAC name of N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide (CID 3872761) is N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide is Cc1cccc(N2C(=O)c3ccc(NC(=O)CC(C)C)cc3C2=O)c1C.
What is the InChIKey of N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide?
The InChIKey is CERBCOVVXIELAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-12(2)10-19(24)22-15-8-9-16-17(11-15)21(26)23(20(16)25)18-7-5-6-13(3)14(18)4/h5-9,11-12H,10H2,1-4H3,(H,22,24).
What are the key properties of N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide?
N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide has a molecular weight of 350.42 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dimethylphenyl)-1,3-dioxoisoindol-5-yl]-3-methylbutanamide is sourced from PubChem (CID 3872761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).