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

C22H34IN5O2 — CID 111382012

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

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111382012) has the molecular formula C22H34IN5O2 and a molecular weight of 527.45 g/mol. Its IUPAC name is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111382012
• Molecular Formula: C22H34IN5O2
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.18
• IUPAC Name: 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCCCc1cn[nH]c1C.I
• InChI: InChI=1S/C22H33N5O2.HI/c1-5-23-22(24-9-7-8-17-14-26-27-16(17)4)25-13-19-12-21-18(10-15(3)29-21)11-20(19)28-6-2;/h11-12,14-15H,5-10,13H2,1-4H3,(H,26,27)(H2,23,24,25);1H
• InChIKey: RNNLBYISIWWUPD-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 83.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111382012) is 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc2c(cc1OCC)CC(C)O2)NCCCc1cn[nH]c1C.I.

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

The InChIKey is RNNLBYISIWWUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2.HI/c1-5-23-22(24-9-7-8-17-14-26-27-16(17)4)25-13-19-12-21-18(10-15(3)29-21)11-20(19)28-6-2;/h11-12,14-15H,5-10,13H2,1-4H3,(H,26,27)(H2,23,24,25);1H.

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

2-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 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-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111382012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).