[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate

C20H20BrNO5 — CID 41428084

IUPAC[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C20H20BrNO5/c1-12(2)13-3-5-14(6-4-13)20(24)27-11-19(23)22-16-10-18-17(9-15(16)21)25-7-8-26-18/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,23)
InChIKeyANAZGLOGLDJJIB-UHFFFAOYSA-N
MW434.29 g/mol
LogP4.14
Rot. Bonds5

About [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate

[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate (PubChem CID 41428084) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
PubChem CID41428084
Molecular FormulaC20H20BrNO5
Molecular Weight434.29 g/mol
Exact Mass433.05
IUPAC Name[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)OCC(=O)Nc2cc3c(cc2Br)OCCO3)cc1
InChIInChI=1S/C20H20BrNO5/c1-12(2)13-3-5-14(6-4-13)20(24)27-11-19(23)22-16-10-18-17(9-15(16)21)25-7-8-26-18/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,23)
InChIKeyANAZGLOGLDJJIB-UHFFFAOYSA-N
XLogP4.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate with MolForge

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Related Compounds

[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 46668430
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 2434190
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7694345
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 26902755
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-hydroxypentanamide
CID 79200507
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2-methylpropyl)benzoate
CID 8537921
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2556975
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-acetamidobenzoate
CID 2082549
[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828825
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860570

Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate (CID 41428084) is [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)OCC(=O)Nc2cc3c(cc2Br)OCCO3)cc1.
What is the InChIKey of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
The InChIKey is ANAZGLOGLDJJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-12(2)13-3-5-14(6-4-13)20(24)27-11-19(23)22-16-10-18-17(9-15(16)21)25-7-8-26-18/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,22,23).
What are the key properties of [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate?
[2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate has a molecular weight of 434.29 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate is sourced from PubChem (CID 41428084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).