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

C18H27ClIN7O — CID 111700020

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

N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111700020) has the molecular formula C18H27ClIN7O and a molecular weight of 519.82 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
• PubChem CID: 111700020
• Molecular Formula: C18H27ClIN7O
• Molecular Weight: 519.82 g/mol
• Exact Mass: 519.10
• IUPAC Name: N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NCCCC(=O)Nc1ccc(Cl)cc1.I
• InChI: InChI=1S/C18H26ClN7O.HI/c1-3-16-25-23-13-26(16)12-11-22-18(20-2)21-10-4-5-17(27)24-15-8-6-14(19)7-9-15;/h6-9,13H,3-5,10-12H2,1-2H3,(H,24,27)(H2,20,21,22);1H
• InChIKey: ZXIGHCFZMMKQMY-UHFFFAOYSA-N
• XLogP: 2.70
• 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	519.82
LogP ≤ 5	2.70
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-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?

The IUPAC name of N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide (CID 111700020) is N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide.

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

The canonical SMILES for N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide is CCc1nncn1CCN/C(=N\C)NCCCC(=O)Nc1ccc(Cl)cc1.I.

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

The InChIKey is ZXIGHCFZMMKQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O.HI/c1-3-16-25-23-13-26(16)12-11-22-18(20-2)21-10-4-5-17(27)24-15-8-6-14(19)7-9-15;/h6-9,13H,3-5,10-12H2,1-2H3,(H,24,27)(H2,20,21,22);1H.

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

N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 519.82 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-4-[[N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111700020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).