N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide

C22H22FN3O5 — CID 18099226

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide (PubChem CID 18099226) has the molecular formula C22H22FN3O5 and a molecular weight of 427.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
• PubChem CID: 18099226
• Molecular Formula: C22H22FN3O5
• Molecular Weight: 427.43 g/mol
• Exact Mass: 427.15
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
• SMILES: CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC(C)(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C22H22FN3O5/c1-22(15-4-6-16(23)7-5-15)20(28)26(21(29)24-22)13-19(27)25(2)12-14-3-8-17-18(11-14)31-10-9-30-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,29)
• InChIKey: MYYXSPCHBLNKGD-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.43
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide (CID 18099226) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide is CN(Cc1ccc2c(c1)OCCO2)C(=O)CN1C(=O)NC(C)(c2ccc(F)cc2)C1=O.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide?

The InChIKey is MYYXSPCHBLNKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5/c1-22(15-4-6-16(23)7-5-15)20(28)26(21(29)24-22)13-19(27)25(2)12-14-3-8-17-18(11-14)31-10-9-30-17/h3-8,11H,9-10,12-13H2,1-2H3,(H,24,29).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide has a molecular weight of 427.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 18099226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).