1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C21H29FIN3O3 — CID 111439325

About 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111439325) has the molecular formula C21H29FIN3O3 and a molecular weight of 517.38 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111439325
• Molecular Formula: C21H29FIN3O3
• Molecular Weight: 517.38 g/mol
• Exact Mass: 517.12
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(O)c(F)c1)NCc1ccc(OC)cc1.I
• InChI: InChI=1S/C21H28FN3O3.HI/c1-3-28-12-4-11-23-21(24-14-16-5-8-18(27-2)9-6-16)25-15-17-7-10-20(26)19(22)13-17;/h5-10,13,26H,3-4,11-12,14-15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: LZGWYKNNVVSPQY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111439325) is 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(O)c(F)c1)NCc1ccc(OC)cc1.I.

What is the InChIKey of 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is LZGWYKNNVVSPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3.HI/c1-3-28-12-4-11-23-21(24-14-16-5-8-18(27-2)9-6-16)25-15-17-7-10-20(26)19(22)13-17;/h5-10,13,26H,3-4,11-12,14-15H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 517.38 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111439325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).