2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C24H35IN4O4 — CID 111382046

About 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111382046) has the molecular formula C24H35IN4O4 and a molecular weight of 570.47 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111382046
• Molecular Formula: C24H35IN4O4
• Molecular Weight: 570.47 g/mol
• Exact Mass: 570.17
• IUPAC Name: 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCc1cccnc1OCCOC.I
• InChI: InChI=1S/C24H34N4O4.HI/c1-5-25-24(27-15-18-8-7-9-26-23(18)31-11-10-29-4)28-16-20-14-22-19(12-17(3)32-22)13-21(20)30-6-2;/h7-9,13-14,17H,5-6,10-12,15-16H2,1-4H3,(H2,25,27,28);1H
• InChIKey: FJOANGPVBBVUPL-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 86.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.47
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111382046) is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCc1cccnc1OCCOC.I.

What is the InChIKey of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is FJOANGPVBBVUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4.HI/c1-5-25-24(27-15-18-8-7-9-26-23(18)31-11-10-29-4)28-16-20-14-22-19(12-17(3)32-22)13-21(20)30-6-2;/h7-9,13-14,17H,5-6,10-12,15-16H2,1-4H3,(H2,25,27,28);1H.

What are the key properties of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 570.47 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111382046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).