N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

C18H27FIN7O — CID 111700522

About N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111700522) has the molecular formula C18H27FIN7O and a molecular weight of 503.36 g/mol. Its IUPAC name is N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
• PubChem CID: 111700522
• Molecular Formula: C18H27FIN7O
• Molecular Weight: 503.36 g/mol
• Exact Mass: 503.13
• IUPAC Name: N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NCCNC(=O)Cc1cccc(F)c1.I
• InChI: InChI=1S/C18H26FN7O.HI/c1-3-16-25-24-13-26(16)10-9-23-18(20-2)22-8-7-21-17(27)12-14-5-4-6-15(19)11-14;/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,21,27)(H2,20,22,23);1H
• InChIKey: ZWTIWMMUQHQRDC-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 96.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.36
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The IUPAC name of N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (CID 111700522) is N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The canonical SMILES for N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is CCc1nncn1CCN/C(=N\C)NCCNC(=O)Cc1cccc(F)c1.I.

What is the InChIKey of N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The InChIKey is ZWTIWMMUQHQRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN7O.HI/c1-3-16-25-24-13-26(16)10-9-23-18(20-2)22-8-7-21-17(27)12-14-5-4-6-15(19)11-14;/h4-6,11,13H,3,7-10,12H2,1-2H3,(H,21,27)(H2,20,22,23);1H.

What are the key properties of N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 503.36 g/mol, XLogP of 1.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111700522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).