N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

C17H25BrIN7O — CID 111700190

About N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide

N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111700190) has the molecular formula C17H25BrIN7O and a molecular weight of 550.24 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 111700190
• Molecular Formula: C17H25BrIN7O
• Molecular Weight: 550.24 g/mol
• Exact Mass: 549.03
• IUPAC Name: N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NCC(=O)Nc1cc(Br)ccc1C.I
• InChI: InChI=1S/C17H24BrN7O.HI/c1-4-15-24-22-11-25(15)8-7-20-17(19-3)21-10-16(26)23-14-9-13(18)6-5-12(14)2;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,23,26)(H2,19,20,21);1H
• InChIKey: GDPVWCMVEQSTPB-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 96.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.24
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
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 N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide (CID 111700190) is N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is CCc1nncn1CCN/C(=N\C)NCC(=O)Nc1cc(Br)ccc1C.I.

What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is GDPVWCMVEQSTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN7O.HI/c1-4-15-24-22-11-25(15)8-7-20-17(19-3)21-10-16(26)23-14-9-13(18)6-5-12(14)2;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,23,26)(H2,19,20,21);1H.

What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide?

N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 550.24 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-methylphenyl)-2-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111700190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).