2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C19H27F4IN4O2 — CID 110035378

About 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035378) has the molecular formula C19H27F4IN4O2 and a molecular weight of 546.35 g/mol. Its IUPAC name is 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110035378
• Molecular Formula: C19H27F4IN4O2
• Molecular Weight: 546.35 g/mol
• Exact Mass: 546.11
• IUPAC Name: 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CN(C)C(=O)CN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC1CCCCO1.I
• InChI: InChI=1S/C19H26F4N4O2.HI/c1-27(2)17(28)12-26-18(25-11-15-5-3-4-8-29-15)24-10-13-6-7-14(20)9-16(13)19(21,22)23;/h6-7,9,15H,3-5,8,10-12H2,1-2H3,(H2,24,25,26);1H
• InChIKey: JBYVXEJTSMHSOE-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.35
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035378) is 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCC1CCCCO1.I.

What is the InChIKey of 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is JBYVXEJTSMHSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F4N4O2.HI/c1-27(2)17(28)12-26-18(25-11-15-5-3-4-8-29-15)24-10-13-6-7-14(20)9-16(13)19(21,22)23;/h6-7,9,15H,3-5,8,10-12H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 546.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).