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

C21H26F2IN3O3 — CID 111948930

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

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111948930) has the molecular formula C21H26F2IN3O3 and a molecular weight of 533.36 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111948930
• Molecular Formula: C21H26F2IN3O3
• Molecular Weight: 533.36 g/mol
• Exact Mass: 533.10
• IUPAC Name: 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
• SMILES: CCOc1cc(CN/C(=N\C)NCC2Cc3ccccc3O2)ccc1OC(F)F.I
• InChI: InChI=1S/C21H25F2N3O3.HI/c1-3-27-19-10-14(8-9-18(19)29-20(22)23)12-25-21(24-2)26-13-16-11-15-6-4-5-7-17(15)28-16;/h4-10,16,20H,3,11-13H2,1-2H3,(H2,24,25,26);1H
• InChIKey: CGPCABGHXYRQSK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.36
LogP ≤ 5	3.97
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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide (CID 111948930) is 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide is CCOc1cc(CN/C(=N\C)NCC2Cc3ccccc3O2)ccc1OC(F)F.I.

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

The InChIKey is CGPCABGHXYRQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3.HI/c1-3-27-19-10-14(8-9-18(19)29-20(22)23)12-25-21(24-2)26-13-16-11-15-6-4-5-7-17(15)28-16;/h4-10,16,20H,3,11-13H2,1-2H3,(H2,24,25,26);1H.

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

1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 533.36 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111948930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).