1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C25H36IN3O3 — CID 109410246

About 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109410246) has the molecular formula C25H36IN3O3 and a molecular weight of 553.49 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109410246
• Molecular Formula: C25H36IN3O3
• Molecular Weight: 553.49 g/mol
• Exact Mass: 553.18
• IUPAC Name: 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCC(CO)c1ccccc1.I
• InChI: InChI=1S/C25H35N3O3.HI/c1-2-26-25(28-17-23(18-29)22-9-4-3-5-10-22)27-16-20-7-6-8-21(15-20)19-31-24-11-13-30-14-12-24;/h3-10,15,23-24,29H,2,11-14,16-19H2,1H3,(H2,26,27,28);1H
• InChIKey: YJDYWBMXTRHHAS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.49
LogP ≤ 5	3.83
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-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 109410246) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCC(CO)c1ccccc1.I.

What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is YJDYWBMXTRHHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.HI/c1-2-26-25(28-17-23(18-29)22-9-4-3-5-10-22)27-16-20-7-6-8-21(15-20)19-31-24-11-13-30-14-12-24;/h3-10,15,23-24,29H,2,11-14,16-19H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 553.49 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109410246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).