N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide

C22H27FN4O3 — CID 111271125

About N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide

N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 111271125) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 111271125
• Molecular Formula: C22H27FN4O3
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.21
• IUPAC Name: N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
• SMILES: CCN/C(=N\CC1COc2ccccc2O1)NCCNC(=O)Cc1ccc(F)cc1
• InChI: InChI=1S/C22H27FN4O3/c1-2-24-22(27-14-18-15-29-19-5-3-4-6-20(19)30-18)26-12-11-25-21(28)13-16-7-9-17(23)10-8-16/h3-10,18H,2,11-15H2,1H3,(H,25,28)(H2,24,26,27)
• InChIKey: MMJUHYQUUZFODL-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 83.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide (CID 111271125) is N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide is CCN/C(=N\CC1COc2ccccc2O1)NCCNC(=O)Cc1ccc(F)cc1.

What is the InChIKey of N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is MMJUHYQUUZFODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-2-24-22(27-14-18-15-29-19-5-3-4-6-20(19)30-18)26-12-11-25-21(28)13-16-7-9-17(23)10-8-16/h3-10,18H,2,11-15H2,1H3,(H,25,28)(H2,24,26,27).

What are the key properties of N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide?

N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 414.48 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 111271125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).