3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide

C22H19BrN2O4 — CID 55807897

IUPAC3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide
SMILESCc1c(C(C)NC(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)oc2ccccc12
InChIInChI=1S/C22H19BrN2O4/c1-12-15-5-3-4-6-18(15)29-20(12)13(2)24-19(26)9-10-25-21(27)16-8-7-14(23)11-17(16)22(25)28/h3-8,11,13H,9-10H2,1-2H3,(H,24,26)
InChIKeyZBUPGPAIAOMTRY-UHFFFAOYSA-N
MW455.31 g/mol
LogP4.37
Rot. Bonds5

About 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide

3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide (PubChem CID 55807897) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide
PubChem CID55807897
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Name3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide
SMILESCc1c(C(C)NC(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)oc2ccccc12
InChIInChI=1S/C22H19BrN2O4/c1-12-15-5-3-4-6-18(15)29-20(12)13(2)24-19(26)9-10-25-21(27)16-8-7-14(23)11-17(16)22(25)28/h3-8,11,13H,9-10H2,1-2H3,(H,24,26)
InChIKeyZBUPGPAIAOMTRY-UHFFFAOYSA-N
XLogP4.37
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.37
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

N-benzyl-3-(5-bromo-1,3-dioxoisoindol-2-yl)propanamide
CID 30426434
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)acetamide
CID 110839260
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]butanamide
CID 55808091
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 30428123
N-[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(oxan-4-yl)propanamide
CID 119048266
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(4-methoxyphenyl)-2-methylpropyl]propanamide
CID 55395254
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-[[3-(propan-2-yloxymethyl)phenyl]methyl]butanamide
CID 55797494
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-[(4-fluorophenyl)methyl]propanamide
CID 30433144
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-methylcyclobutyl)propanamide
CID 71909809
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,6-dimethylphenyl)butanamide
CID 30433870

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide?
The IUPAC name of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide (CID 55807897) is 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide.
What is the SMILES notation for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide?
The canonical SMILES for 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide is Cc1c(C(C)NC(=O)CCN2C(=O)c3ccc(Br)cc3C2=O)oc2ccccc12.
What is the InChIKey of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide?
The InChIKey is ZBUPGPAIAOMTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-12-15-5-3-4-6-18(15)29-20(12)13(2)24-19(26)9-10-25-21(27)16-8-7-14(23)11-17(16)22(25)28/h3-8,11,13H,9-10H2,1-2H3,(H,24,26).
What are the key properties of 3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide?
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide has a molecular weight of 455.31 g/mol, XLogP of 4.37, 5 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-(3-methyl-1-benzofuran-2-yl)ethyl]propanamide is sourced from PubChem (CID 55807897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).