1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine

C₁₈H₂₂FN₃O₂ — CID 111232439

About 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine

1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine (PubChem CID 111232439) has the molecular formula C₁₈H₂₂FN₃O₂ and a molecular weight of 331.39 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
• PubChem CID: 111232439
• Molecular Formula: C₁₈H₂₂FN₃O₂
• Molecular Weight: 331.39 g/mol
• Exact Mass: 331.17
• IUPAC Name: 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ccc(F)cc1
• InChI: InChI=1S/C18H22FN3O2/c1-3-20-18(21-11-13-4-7-15(19)8-5-13)22-12-14-6-9-17(24-2)16(23)10-14/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22)
• InChIKey: ZUOVVNRQUKJWHD-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 65.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.39
LogP ≤ 5	2.80
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine (CID 111232439) is 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(O)c1)NCc1ccc(F)cc1.

What is the InChIKey of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?

The InChIKey is ZUOVVNRQUKJWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-3-20-18(21-11-13-4-7-15(19)8-5-13)22-12-14-6-9-17(24-2)16(23)10-14/h4-10,23H,3,11-12H2,1-2H3,(H2,20,21,22).

What are the key properties of 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine?

1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine has a molecular weight of 331.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(4-fluorophenyl)methyl]-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111232439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111232439 — identifiers, structure, computed properties (public domain)

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