1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C21H32IN3O3S — CID 111519088

About 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111519088) has the molecular formula C21H32IN3O3S and a molecular weight of 533.48 g/mol. Its IUPAC name is 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111519088
• Molecular Formula: C21H32IN3O3S
• Molecular Weight: 533.48 g/mol
• Exact Mass: 533.12
• IUPAC Name: 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCOc1cccc2cc(C(C)N/C(=N/C)NCC3(SC)CCOCC3)oc12.I
• InChI: InChI=1S/C21H31N3O3S.HI/c1-5-26-17-8-6-7-16-13-18(27-19(16)17)15(2)24-20(22-3)23-14-21(28-4)9-11-25-12-10-21;/h6-8,13,15H,5,9-12,14H2,1-4H3,(H2,22,23,24);1H
• InChIKey: DZPQLSICCKKNIP-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111519088) is 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is CCOc1cccc2cc(C(C)N/C(=N/C)NCC3(SC)CCOCC3)oc12.I.

What is the InChIKey of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is DZPQLSICCKKNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3S.HI/c1-5-26-17-8-6-7-16-13-18(27-19(16)17)15(2)24-20(22-3)23-14-21(28-4)9-11-25-12-10-21;/h6-8,13,15H,5,9-12,14H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?

1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 533.48 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111519088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).