N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C19H25FIN5O2 — CID 111678113

About N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111678113) has the molecular formula C19H25FIN5O2 and a molecular weight of 501.34 g/mol. Its IUPAC name is N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
• PubChem CID: 111678113
• Molecular Formula: C19H25FIN5O2
• Molecular Weight: 501.34 g/mol
• Exact Mass: 501.10
• IUPAC Name: N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)c1cccnc1)NCC(C)Oc1ccc(F)cc1.I
• InChI: InChI=1S/C19H24FN5O2.HI/c1-14(27-17-7-5-16(20)6-8-17)12-25-19(21-2)24-11-10-23-18(26)15-4-3-9-22-13-15;/h3-9,13-14H,10-12H2,1-2H3,(H,23,26)(H2,21,24,25);1H
• InChIKey: GZTXLDWFAYBMQY-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 87.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.34
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111678113) is N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is C/N=C(\NCCNC(=O)c1cccnc1)NCC(C)Oc1ccc(F)cc1.I.

What is the InChIKey of N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

The InChIKey is GZTXLDWFAYBMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O2.HI/c1-14(27-17-7-5-16(20)6-8-17)12-25-19(21-2)24-11-10-23-18(26)15-4-3-9-22-13-15;/h3-9,13-14H,10-12H2,1-2H3,(H,23,26)(H2,21,24,25);1H.

What are the key properties of N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 501.34 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111678113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).