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

C24H34IN3O3 — CID 109410028

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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109410028) has the molecular formula C24H34IN3O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109410028
• Molecular Formula: C24H34IN3O3
• Molecular Weight: 539.46 g/mol
• Exact Mass: 539.16
• IUPAC Name: 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1cccc(COC2CCOCC2)c1)NCC(CO)c1ccccc1.I
• InChI: InChI=1S/C24H33N3O3.HI/c1-25-24(27-16-22(17-28)21-8-3-2-4-9-21)26-15-19-6-5-7-20(14-19)18-30-23-10-12-29-13-11-23;/h2-9,14,22-23,28H,10-13,15-18H2,1H3,(H2,25,26,27);1H
• InChIKey: HLDKZGRKIKCBCB-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	3.44
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-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 109410028) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(COC2CCOCC2)c1)NCC(CO)c1ccccc1.I.

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

The InChIKey is HLDKZGRKIKCBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3.HI/c1-25-24(27-16-22(17-28)21-8-3-2-4-9-21)26-15-19-6-5-7-20(14-19)18-30-23-10-12-29-13-11-23;/h2-9,14,22-23,28H,10-13,15-18H2,1H3,(H2,25,26,27);1H.

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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 539.46 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109410028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).