1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide

C21H32IN5O2 — CID 111382191

About 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111382191) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111382191
• Molecular Formula: C21H32IN5O2
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.16
• IUPAC Name: 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCOc1cc2c(cc1CN/C(=N/C)NCCCn1cc(C)cn1)OC(C)C2.I
• InChI: InChI=1S/C21H31N5O2.HI/c1-5-27-19-10-17-9-16(3)28-20(17)11-18(19)13-24-21(22-4)23-7-6-8-26-14-15(2)12-25-26;/h10-12,14,16H,5-9,13H2,1-4H3,(H2,22,23,24);1H
• InChIKey: JRRFDWZKPYTVDI-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 72.70 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	513.42
LogP ≤ 5	3.29
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 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide (CID 111382191) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is CCOc1cc2c(cc1CN/C(=N/C)NCCCn1cc(C)cn1)OC(C)C2.I.

What is the InChIKey of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is JRRFDWZKPYTVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-5-27-19-10-17-9-16(3)28-20(17)11-18(19)13-24-21(22-4)23-7-6-8-26-14-15(2)12-25-26;/h10-12,14,16H,5-9,13H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide?

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111382191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).