N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide

C22H22BrN3O4 — CID 33229147

IUPACN-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
SMILESCC(=O)N(C)Cc1cccc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C22H22BrN3O4/c1-14(27)25(2)13-15-5-3-6-17(11-15)24-20(28)7-4-10-26-21(29)18-9-8-16(23)12-19(18)22(26)30/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H,24,28)
InChIKeyGDSKMCZEUTWBHJ-UHFFFAOYSA-N
MW472.34 g/mol
LogP3.44
Rot. Bonds7

About N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide

N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 33229147) has the molecular formula C22H22BrN3O4 and a molecular weight of 472.34 g/mol. Its IUPAC name is N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID33229147
Molecular FormulaC22H22BrN3O4
Molecular Weight472.34 g/mol
Exact Mass471.08
IUPAC NameN-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide
SMILESCC(=O)N(C)Cc1cccc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1
InChIInChI=1S/C22H22BrN3O4/c1-14(27)25(2)13-15-5-3-6-17(11-15)24-20(28)7-4-10-26-21(29)18-9-8-16(23)12-19(18)22(26)30/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H,24,28)
InChIKeyGDSKMCZEUTWBHJ-UHFFFAOYSA-N
XLogP3.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.34
LogP ≤ 53.44
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-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]-N,N-dimethylbenzamide
CID 30439511
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]butanamide
CID 108924041
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870
5-[3-[[acetyl(methyl)amino]methyl]anilino]-5-oxopentanoic acid
CID 60941960
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-bromopropanamide
CID 113385188
N-[[3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]phenyl]methyl]pyridine-3-carboxamide
CID 108926388
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-5-chloropentanamide
CID 43699890
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N'-phenylbutanehydrazide
CID 78803344
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(4-ethylphenyl)methyl]-N-methylbutanamide
CID 46539413
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 108933151
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-methoxybutanamide
CID 33101260

Frequently Asked Questions

What is the IUPAC name of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide (CID 33229147) is N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide is CC(=O)N(C)Cc1cccc(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)c1.
What is the InChIKey of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is GDSKMCZEUTWBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O4/c1-14(27)25(2)13-15-5-3-6-17(11-15)24-20(28)7-4-10-26-21(29)18-9-8-16(23)12-19(18)22(26)30/h3,5-6,8-9,11-12H,4,7,10,13H2,1-2H3,(H,24,28).
What are the key properties of N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide?
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 472.34 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[acetyl(methyl)amino]methyl]phenyl]-4-(5-bromo-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 33229147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).