4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide

C20H21BrN2O4 — CID 112771731

About 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide

4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide (PubChem CID 112771731) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide
• PubChem CID: 112771731
• Molecular Formula: C20H21BrN2O4
• Molecular Weight: 433.30 g/mol
• Exact Mass: 432.07
• IUPAC Name: 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide
• SMILES: CCN(CC1COc2ccccc2O1)C(=O)CNC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C20H21BrN2O4/c1-2-23(12-16-13-26-17-5-3-4-6-18(17)27-16)19(24)11-22-20(25)14-7-9-15(21)10-8-14/h3-10,16H,2,11-13H2,1H3,(H,22,25)
• InChIKey: NDPXPXJTJNNAHP-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.30
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide?

The IUPAC name of 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide (CID 112771731) is 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide?

The canonical SMILES for 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide is CCN(CC1COc2ccccc2O1)C(=O)CNC(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide?

The InChIKey is NDPXPXJTJNNAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-2-23(12-16-13-26-17-5-3-4-6-18(17)27-16)19(24)11-22-20(25)14-7-9-15(21)10-8-14/h3-10,16H,2,11-13H2,1H3,(H,22,25).

What are the key properties of 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide?

4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide has a molecular weight of 433.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 112771731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).