N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C23H30FIN4O2 — CID 111395280

About N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111395280) has the molecular formula C23H30FIN4O2 and a molecular weight of 540.42 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111395280
• Molecular Formula: C23H30FIN4O2
• Molecular Weight: 540.42 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)NCCc1cccc(F)c1.I
• InChI: InChI=1S/C23H29FN4O2.HI/c1-25-23(27-14-12-18-3-2-4-19(24)15-18)26-13-11-17-5-9-21(10-6-17)30-16-22(29)28-20-7-8-20;/h2-6,9-10,15,20H,7-8,11-14,16H2,1H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: GLACIRDSPWRXND-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.42
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
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 N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111395280) is N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

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

The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is C/N=C(/NCCc1ccc(OCC(=O)NC2CC2)cc1)NCCc1cccc(F)c1.I.

What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The InChIKey is GLACIRDSPWRXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2.HI/c1-25-23(27-14-12-18-3-2-4-19(24)15-18)26-13-11-17-5-9-21(10-6-17)30-16-22(29)28-20-7-8-20;/h2-6,9-10,15,20H,7-8,11-14,16H2,1H3,(H,28,29)(H2,25,26,27);1H.

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

N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 540.42 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111395280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).