2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H27FIN5O2 — CID 111091747

About 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111091747) has the molecular formula C20H27FIN5O2 and a molecular weight of 515.37 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111091747
• Molecular Formula: C20H27FIN5O2
• Molecular Weight: 515.37 g/mol
• Exact Mass: 515.12
• IUPAC Name: 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCCCN1CCOCC1
• InChI: InChI=1S/C20H26FN5O2.HI/c21-17-2-4-18(5-3-17)28-19-14-16(6-8-23-19)15-25-20(22)24-7-1-9-26-10-12-27-13-11-26;/h2-6,8,14H,1,7,9-13,15H2,(H3,22,24,25);1H
• InChIKey: YDOVKXVKYSXORE-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 85.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.37
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111091747) is 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccnc(Oc2ccc(F)cc2)c1)NCCCN1CCOCC1.

What is the InChIKey of 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is YDOVKXVKYSXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O2.HI/c21-17-2-4-18(5-3-17)28-19-14-16(6-8-23-19)15-25-20(22)24-7-1-9-26-10-12-27-13-11-26;/h2-6,8,14H,1,7,9-13,15H2,(H3,22,24,25);1H.

What are the key properties of 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 515.37 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111091747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).