N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H20BrNO5 — CID 55890215

About N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 55890215) has the molecular formula C20H20BrNO5 and a molecular weight of 434.29 g/mol. Its IUPAC name is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 55890215
• Molecular Formula: C20H20BrNO5
• Molecular Weight: 434.29 g/mol
• Exact Mass: 433.05
• IUPAC Name: N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: CC(NC(=O)C1Oc2ccccc2OC1C)c1cc2c(cc1Br)OCCO2
• InChI: InChI=1S/C20H20BrNO5/c1-11(13-9-17-18(10-14(13)21)25-8-7-24-17)22-20(23)19-12(2)26-15-5-3-4-6-16(15)27-19/h3-6,9-12,19H,7-8H2,1-2H3,(H,22,23)
• InChIKey: AEOULRSVTKFPCB-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.29
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 55890215) is N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(NC(=O)C1Oc2ccccc2OC1C)c1cc2c(cc1Br)OCCO2.

What is the InChIKey of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is AEOULRSVTKFPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrNO5/c1-11(13-9-17-18(10-14(13)21)25-8-7-24-17)22-20(23)19-12(2)26-15-5-3-4-6-16(15)27-19/h3-6,9-12,19H,7-8H2,1-2H3,(H,22,23).

What are the key properties of N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 434.29 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 55890215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).