4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide

C21H20BrN3O4 — CID 30439511

IUPAC4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C21H20BrN3O4/c1-24(2)19(27)13-5-8-15(9-6-13)23-18(26)4-3-11-25-20(28)16-10-7-14(22)12-17(16)21(25)29/h5-10,12H,3-4,11H2,1-2H3,(H,23,26)
InChIKeyLKHKDDZCMDPSIR-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.17
Rot. Bonds6

About 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide

4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide (PubChem CID 30439511) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
PubChem CID30439511
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC Name4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1
InChIInChI=1S/C21H20BrN3O4/c1-24(2)19(27)13-5-8-15(9-6-13)23-18(26)4-3-11-25-20(28)16-10-7-14(22)12-17(16)21(25)29/h5-10,12H,3-4,11H2,1-2H3,(H,23,26)
InChIKeyLKHKDDZCMDPSIR-UHFFFAOYSA-N
XLogP3.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933151
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
CID 33229147
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
N-[[4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108925634
3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-4-hydroxybenzoic acid
CID 108730221
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-(methylamino)propyl]butanamide
CID 119434052
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 39727631
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(ethylamino)ethyl]butanamide
CID 119509332
N-(4-acetylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2303121
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-[di(propan-2-yl)amino]ethyl]butanamide
CID 39467985

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide (CID 30439511) is 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1.
What is the InChIKey of 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide?
The InChIKey is LKHKDDZCMDPSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-24(2)19(27)13-5-8-15(9-6-13)23-18(26)4-3-11-25-20(28)16-10-7-14(22)12-17(16)21(25)29/h5-10,12H,3-4,11H2,1-2H3,(H,23,26).
What are the key properties of 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide?
4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide has a molecular weight of 458.31 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 30439511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).