1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C22H36ClFIN5O — CID 111569358

About 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111569358) has the molecular formula C22H36ClFIN5O and a molecular weight of 567.92 g/mol. Its IUPAC name is 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
• PubChem CID: 111569358
• Molecular Formula: C22H36ClFIN5O
• Molecular Weight: 567.92 g/mol
• Exact Mass: 567.16
• IUPAC Name: 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCCN1CCCC1C(=O)N(C)C)NCC(C)(C)c1ccc(F)cc1Cl.I
• InChI: InChI=1S/C22H35ClFN5O.HI/c1-22(2,17-10-9-16(24)14-18(17)23)15-27-21(25-3)26-11-7-13-29-12-6-8-19(29)20(30)28(4)5;/h9-10,14,19H,6-8,11-13,15H2,1-5H3,(H2,25,26,27);1H
• InChIKey: QNBNOUDHRCDYOR-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.92
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 111569358) is 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is C/N=C(\NCCCN1CCCC1C(=O)N(C)C)NCC(C)(C)c1ccc(F)cc1Cl.I.

What is the InChIKey of 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The InChIKey is QNBNOUDHRCDYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClFN5O.HI/c1-22(2,17-10-9-16(24)14-18(17)23)15-27-21(25-3)26-11-7-13-29-12-6-8-19(29)20(30)28(4)5;/h9-10,14,19H,6-8,11-13,15H2,1-5H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 567.92 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[N-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111569358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).