1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C23H24FIN4O2 — CID 111949780

About 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111949780) has the molecular formula C23H24FIN4O2 and a molecular weight of 534.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111949780
• Molecular Formula: C23H24FIN4O2
• Molecular Weight: 534.37 g/mol
• Exact Mass: 534.09
• IUPAC Name: 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(Oc2ccc(F)cc2)c1)NCC1Cc2ccccc2O1.I
• InChI: InChI=1S/C23H23FN4O2.HI/c1-25-23(28-15-20-13-17-4-2-3-5-21(17)29-20)27-14-16-10-11-26-22(12-16)30-19-8-6-18(24)7-9-19;/h2-12,20H,13-15H2,1H3,(H2,25,27,28);1H
• InChIKey: WYSMGBLQYYXLDM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.37
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111949780) is 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccnc(Oc2ccc(F)cc2)c1)NCC1Cc2ccccc2O1.I.

What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is WYSMGBLQYYXLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O2.HI/c1-25-23(28-15-20-13-17-4-2-3-5-21(17)29-20)27-14-16-10-11-26-22(12-16)30-19-8-6-18(24)7-9-19;/h2-12,20H,13-15H2,1H3,(H2,25,27,28);1H.

What are the key properties of 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 534.37 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111949780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).