3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide

C22H23BrN2O4 — CID 55395254

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide
SMILESCOc1ccc(C(NC(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)C(C)C)cc1
InChIInChI=1S/C22H23BrN2O4/c1-13(2)20(14-4-7-16(29-3)8-5-14)24-19(26)10-11-25-21(27)17-9-6-15(23)12-18(17)22(25)28/h4-9,12-13,20H,10-11H2,1-3H3,(H,24,26)
InChIKeyKQWRQBPTBURHMH-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.96
Rot. Bonds7

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide (PubChem CID 55395254) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide
PubChem CID55395254
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide
SMILESCOc1ccc(C(NC(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)C(C)C)cc1
InChIInChI=1S/C22H23BrN2O4/c1-13(2)20(14-4-7-16(29-3)8-5-14)24-19(26)10-11-25-21(27)17-9-6-15(23)12-18(17)22(25)28/h4-9,12-13,20H,10-11H2,1-3H3,(H,24,26)
InChIKeyKQWRQBPTBURHMH-UHFFFAOYSA-N
XLogP3.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]butanamide
CID 18200491
3-(1,3-dioxoisoindol-2-yl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100772662
2-(4-bromophenoxy)-N-[(1R)-1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 9048719
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]butanamide
CID 46828593
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-[2-(4-methoxyanilino)acetyl]butanehydrazide
CID 55497012
3-amino-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide;hydrochloride
CID 119273367
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]butanamide
CID 55477930
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3,5-dimethylpiperidin-1-yl)propan-2-yl]propanamide
CID 60573467
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]butanamide
CID 55722387
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-methylcyclobutyl)propanamide
CID 71909809
methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate
CID 99788746

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide (CID 55395254) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide is COc1ccc(C(NC(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)C(C)C)cc1.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide?
The InChIKey is KQWRQBPTBURHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-13(2)20(14-4-7-16(29-3)8-5-14)24-19(26)10-11-25-21(27)17-9-6-15(23)12-18(17)22(25)28/h4-9,12-13,20H,10-11H2,1-3H3,(H,24,26).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide has a molecular weight of 459.34 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide is sourced from PubChem (CID 55395254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).