2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C20H31F2IN4O4 — CID 110045824

About 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045824) has the molecular formula C20H31F2IN4O4 and a molecular weight of 556.39 g/mol. Its IUPAC name is 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110045824
• Molecular Formula: C20H31F2IN4O4
• Molecular Weight: 556.39 g/mol
• Exact Mass: 556.14
• IUPAC Name: 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOc1cccc(C/N=C(\NCC(=O)N(C)C)NCC2CCOC2)c1OC(F)F.I
• InChI: InChI=1S/C20H30F2N4O4.HI/c1-4-29-16-7-5-6-15(18(16)30-19(21)22)11-24-20(25-12-17(27)26(2)3)23-10-14-8-9-28-13-14;/h5-7,14,19H,4,8-13H2,1-3H3,(H2,23,24,25);1H
• InChIKey: LYHRDRRRICKSBJ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.39
LogP ≤ 5	2.46
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'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045824) is 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCOc1cccc(C/N=C(\NCC(=O)N(C)C)NCC2CCOC2)c1OC(F)F.I.

What is the InChIKey of 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is LYHRDRRRICKSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O4.HI/c1-4-29-16-7-5-6-15(18(16)30-19(21)22)11-24-20(25-12-17(27)26(2)3)23-10-14-8-9-28-13-14;/h5-7,14,19H,4,8-13H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 556.39 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).