1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide

C23H28IN3O2S — CID 109409108

About 1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide

1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109409108) has the molecular formula C23H28IN3O2S and a molecular weight of 537.47 g/mol. Its IUPAC name is 1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109409108
• Molecular Formula: C23H28IN3O2S
• Molecular Weight: 537.47 g/mol
• Exact Mass: 537.09
• IUPAC Name: 1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCc1cc(-c2ccc(OC)cc2)cs1)NCC(CO)c1ccccc1.I
• InChI: InChI=1S/C23H27N3O2S.HI/c1-24-23(25-13-20(15-27)17-6-4-3-5-7-17)26-14-22-12-19(16-29-22)18-8-10-21(28-2)11-9-18;/h3-12,16,20,27H,13-15H2,1-2H3,(H2,24,25,26);1H
• InChIKey: YZSDBJPTEHBUCD-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.47
LogP ≤ 5	4.48
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)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide (CID 109409108) is 1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1cc(-c2ccc(OC)cc2)cs1)NCC(CO)c1ccccc1.I.

What is the InChIKey of 1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is YZSDBJPTEHBUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S.HI/c1-24-23(25-13-20(15-27)17-6-4-3-5-7-17)26-14-22-12-19(16-29-22)18-8-10-21(28-2)11-9-18;/h3-12,16,20,27H,13-15H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide?

1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 537.47 g/mol, XLogP of 4.48, 8 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)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109409108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).