4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C22H30FIN4O — CID 111625243

About 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111625243) has the molecular formula C22H30FIN4O and a molecular weight of 512.41 g/mol. Its IUPAC name is 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 111625243
• Molecular Formula: C22H30FIN4O
• Molecular Weight: 512.41 g/mol
• Exact Mass: 512.14
• IUPAC Name: 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)c1cccc(F)c1.I
• InChI: InChI=1S/C22H29FN4O.HI/c1-22(2,18-7-6-8-19(23)13-18)15-26-21(24-3)25-14-16-9-11-17(12-10-16)20(28)27(4)5;/h6-13H,14-15H2,1-5H3,(H2,24,25,26);1H
• InChIKey: PRLRAHVEKNJQGI-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.41
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111625243) is 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

What is the SMILES notation for 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The canonical SMILES for 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC(C)(C)c1cccc(F)c1.I.

What is the InChIKey of 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The InChIKey is PRLRAHVEKNJQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O.HI/c1-22(2,18-7-6-8-19(23)13-18)15-26-21(24-3)25-14-16-9-11-17(12-10-16)20(28)27(4)5;/h6-13H,14-15H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 512.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111625243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).