N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide

C20H22BrFN2O4 — CID 24567817

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide (PubChem CID 24567817) has the molecular formula C20H22BrFN2O4 and a molecular weight of 453.31 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide
• PubChem CID: 24567817
• Molecular Formula: C20H22BrFN2O4
• Molecular Weight: 453.31 g/mol
• Exact Mass: 452.07
• IUPAC Name: N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide
• SMILES: CCN(CC(=O)Nc1cc2c(cc1Br)OCCO2)Cc1ccc(OC)c(F)c1
• InChI: InChI=1S/C20H22BrFN2O4/c1-3-24(11-13-4-5-17(26-2)15(22)8-13)12-20(25)23-16-10-19-18(9-14(16)21)27-6-7-28-19/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,23,25)
• InChIKey: NMGXVKWFKLMJMH-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.31
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide (CID 24567817) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide.

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

The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide is CCN(CC(=O)Nc1cc2c(cc1Br)OCCO2)Cc1ccc(OC)c(F)c1.

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

The InChIKey is NMGXVKWFKLMJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O4/c1-3-24(11-13-4-5-17(26-2)15(22)8-13)12-20(25)23-16-10-19-18(9-14(16)21)27-6-7-28-19/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,23,25).

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

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide has a molecular weight of 453.31 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide is sourced from PubChem (CID 24567817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).