2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C22H27F2IN4O4 — CID 110045922

About 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045922) has the molecular formula C22H27F2IN4O4 and a molecular weight of 576.38 g/mol. Its IUPAC name is 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110045922
• Molecular Formula: C22H27F2IN4O4
• Molecular Weight: 576.38 g/mol
• Exact Mass: 576.10
• IUPAC Name: 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)CN/C(=N/Cc1cc2c(cc1OC(F)F)OCO2)NCCc1ccccc1.I
• InChI: InChI=1S/C22H26F2N4O4.HI/c1-28(2)20(29)13-27-22(25-9-8-15-6-4-3-5-7-15)26-12-16-10-18-19(31-14-30-18)11-17(16)32-21(23)24;/h3-7,10-11,21H,8-9,12-14H2,1-2H3,(H2,25,26,27);1H
• InChIKey: IFZBOUUFLRAVEY-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.38
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045922) is 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N/Cc1cc2c(cc1OC(F)F)OCO2)NCCc1ccccc1.I.

What is the InChIKey of 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is IFZBOUUFLRAVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O4.HI/c1-28(2)20(29)13-27-22(25-9-8-15-6-4-3-5-7-15)26-12-16-10-18-19(31-14-30-18)11-17(16)32-21(23)24;/h3-7,10-11,21H,8-9,12-14H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 576.38 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).