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

C20H27FIN5O2 — CID 111681605

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

N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111681605) has the molecular formula C20H27FIN5O2 and a molecular weight of 515.37 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
• PubChem CID: 111681605
• Molecular Formula: C20H27FIN5O2
• Molecular Weight: 515.37 g/mol
• Exact Mass: 515.12
• IUPAC Name: N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)Oc1cccc(F)c1)NCCNC(=O)c1cccnc1.I
• InChI: InChI=1S/C20H26FN5O2.HI/c1-3-23-20(25-11-10-24-19(27)16-6-5-9-22-14-16)26-13-15(2)28-18-8-4-7-17(21)12-18;/h4-9,12,14-15H,3,10-11,13H2,1-2H3,(H,24,27)(H2,23,25,26);1H
• InChIKey: CTFDOHKXHKPVSR-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 87.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.37
LogP ≤ 5	2.59
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-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111681605) is N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

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

The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is CCN/C(=N\CC(C)Oc1cccc(F)c1)NCCNC(=O)c1cccnc1.I.

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

The InChIKey is CTFDOHKXHKPVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2.HI/c1-3-23-20(25-11-10-24-19(27)16-6-5-9-22-14-16)26-13-15(2)28-18-8-4-7-17(21)12-18;/h4-9,12,14-15H,3,10-11,13H2,1-2H3,(H,24,27)(H2,23,25,26);1H.

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

N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 515.37 g/mol, XLogP of 2.59, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111681605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).