4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide

C22H23BrN2O3 — CID 46539413

IUPAC4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
SMILESCCc1ccc(CN(C)C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C22H23BrN2O3/c1-3-15-6-8-16(9-7-15)14-24(2)20(26)5-4-12-25-21(27)18-11-10-17(23)13-19(18)22(25)28/h6-11,13H,3-5,12,14H2,1-2H3
InChIKeyCJGPEPNUYRBUFE-UHFFFAOYSA-N
MW443.34 g/mol
LogP4.05
Rot. Bonds7

About 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide (PubChem CID 46539413) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide.

Molecular Properties

Compound Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
PubChem CID46539413
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
SMILESCCc1ccc(CN(C)C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C22H23BrN2O3/c1-3-15-6-8-16(9-7-15)14-24(2)20(26)5-4-12-25-21(27)18-11-10-17(23)13-19(18)22(25)28/h6-11,13H,3-5,12,14H2,1-2H3
InChIKeyCJGPEPNUYRBUFE-UHFFFAOYSA-N
XLogP4.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
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 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide?
The IUPAC name of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide (CID 46539413) is 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide.
What is the SMILES notation for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide?
The canonical SMILES for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide is CCc1ccc(CN(C)C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide?
The InChIKey is CJGPEPNUYRBUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-3-15-6-8-16(9-7-15)14-24(2)20(26)5-4-12-25-21(27)18-11-10-17(23)13-19(18)22(25)28/h6-11,13H,3-5,12,14H2,1-2H3.
What are the key properties of 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide?
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide has a molecular weight of 443.34 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide is sourced from PubChem (CID 46539413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).