1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C24H36IN3O4 — CID 111663340

About 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111663340) has the molecular formula C24H36IN3O4 and a molecular weight of 557.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111663340
• Molecular Formula: C24H36IN3O4
• Molecular Weight: 557.47 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC1(c2ccc(OC)cc2)CCOCC1.I
• InChI: InChI=1S/C24H35N3O4.HI/c1-5-25-22(26-16-23(3,28)21-11-6-18(2)31-21)27-17-24(12-14-30-15-13-24)19-7-9-20(29-4)10-8-19;/h6-11,28H,5,12-17H2,1-4H3,(H2,25,26,27);1H
• InChIKey: JDAXQMIVWPFBIR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 88.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
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-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111663340) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC1(c2ccc(OC)cc2)CCOCC1.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is JDAXQMIVWPFBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4.HI/c1-5-25-22(26-16-23(3,28)21-11-6-18(2)31-21)27-17-24(12-14-30-15-13-24)19-7-9-20(29-4)10-8-19;/h6-11,28H,5,12-17H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 557.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111663340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).