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

C23H34IN3O3 — CID 111663622

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

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111663622) has the molecular formula C23H34IN3O3 and a molecular weight of 527.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111663622
• Molecular Formula: C23H34IN3O3
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.16
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC1CCCOC1c1ccccc1.I
• InChI: InChI=1S/C23H33N3O3.HI/c1-4-24-22(26-16-23(3,27)20-13-12-17(2)29-20)25-15-19-11-8-14-28-21(19)18-9-6-5-7-10-18;/h5-7,9-10,12-13,19,21,27H,4,8,11,14-16H2,1-3H3,(H2,24,25,26);1H
• InChIKey: ZJBXTZFPHVNBBI-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 79.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 111663622) is 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC1CCCOC1c1ccccc1.I.

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

The InChIKey is ZJBXTZFPHVNBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.HI/c1-4-24-22(26-16-23(3,27)20-13-12-17(2)29-20)25-15-19-11-8-14-28-21(19)18-9-6-5-7-10-18;/h5-7,9-10,12-13,19,21,27H,4,8,11,14-16H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 527.45 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111663622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).