2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C18H29F2IN4O3 — CID 110045958

About 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110045958) has the molecular formula C18H29F2IN4O3 and a molecular weight of 514.36 g/mol. Its IUPAC name is 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110045958
• Molecular Formula: C18H29F2IN4O3
• Molecular Weight: 514.36 g/mol
• Exact Mass: 514.13
• IUPAC Name: 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(OC(F)F)c(C/N=C(/NCC(=O)N(C)C)NCC(C)C)c1.I
• InChI: InChI=1S/C18H28F2N4O3.HI/c1-12(2)9-21-18(23-11-16(25)24(3)4)22-10-13-8-14(26-5)6-7-15(13)27-17(19)20;/h6-8,12,17H,9-11H2,1-5H3,(H2,21,22,23);1H
• InChIKey: CZUDRQUKAXXVKA-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.36
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110045958) is 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(OC(F)F)c(C/N=C(/NCC(=O)N(C)C)NCC(C)C)c1.I.

What is the InChIKey of 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is CZUDRQUKAXXVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4O3.HI/c1-12(2)9-21-18(23-11-16(25)24(3)4)22-10-13-8-14(26-5)6-7-15(13)27-17(19)20;/h6-8,12,17H,9-11H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 514.36 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110045958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).