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

C24H29IN4O2 — CID 109409779

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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109409779) has the molecular formula C24H29IN4O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 109409779
• Molecular Formula: C24H29IN4O2
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.13
• IUPAC Name: 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC(CO)c1ccccc1.I
• InChI: InChI=1S/C24H28N4O2.HI/c1-25-24(28-16-21(17-29)20-7-3-2-4-8-20)27-15-19-10-12-23(13-11-19)30-18-22-9-5-6-14-26-22;/h2-14,21,29H,15-18H2,1H3,(H2,25,27,28);1H
• InChIKey: DPEWMHMFYPUMEE-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 78.77 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	532.43
LogP ≤ 5	3.72
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-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 109409779) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCc2ccccn2)cc1)NCC(CO)c1ccccc1.I.

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

The InChIKey is DPEWMHMFYPUMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.HI/c1-25-24(28-16-21(17-29)20-7-3-2-4-8-20)27-15-19-10-12-23(13-11-19)30-18-22-9-5-6-14-26-22;/h2-14,21,29H,15-18H2,1H3,(H2,25,27,28);1H.

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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 3.72, 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-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109409779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).