1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

C23H32IN3O2 — CID 109410468

About 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 109410468) has the molecular formula C23H32IN3O2 and a molecular weight of 509.43 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 109410468
• Molecular Formula: C23H32IN3O2
• Molecular Weight: 509.43 g/mol
• Exact Mass: 509.15
• IUPAC Name: 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC(CO)c1ccccc1)NCC1CCCOC1c1ccccc1.I
• InChI: InChI=1S/C23H31N3O2.HI/c1-24-23(26-16-21(17-27)18-9-4-2-5-10-18)25-15-20-13-8-14-28-22(20)19-11-6-3-7-12-19;/h2-7,9-12,20-22,27H,8,13-17H2,1H3,(H2,24,25,26);1H
• InChIKey: PIQFOLLEMKUNCF-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.43
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 109410468) is 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC(CO)c1ccccc1)NCC1CCCOC1c1ccccc1.I.

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

The InChIKey is PIQFOLLEMKUNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.HI/c1-24-23(26-16-21(17-27)18-9-4-2-5-10-18)25-15-20-13-8-14-28-22(20)19-11-6-3-7-12-19;/h2-7,9-12,20-22,27H,8,13-17H2,1H3,(H2,24,25,26);1H.

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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 509.43 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109410468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).