1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine

C₁₉H₂₃F₂N₃O — CID 111901791

About 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine

1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine (PubChem CID 111901791) has the molecular formula C₁₉H₂₃F₂N₃O and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
• PubChem CID: 111901791
• Molecular Formula: C₁₉H₂₃F₂N₃O
• Molecular Weight: 347.41 g/mol
• Exact Mass: 347.18
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
• SMILES: C/N=C(/NCc1cc(F)ccc1F)NCC(C)c1ccccc1OC
• InChI: InChI=1S/C19H23F2N3O/c1-13(16-6-4-5-7-18(16)25-3)11-23-19(22-2)24-12-14-10-15(20)8-9-17(14)21/h4-10,13H,11-12H2,1-3H3,(H2,22,23,24)
• InChIKey: WVULZBJQWMEKDB-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 45.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.41
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine (CID 111901791) is 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine.

What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine?

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine is C/N=C(/NCc1cc(F)ccc1F)NCC(C)c1ccccc1OC.

What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine?

The InChIKey is WVULZBJQWMEKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O/c1-13(16-6-4-5-7-18(16)25-3)11-23-19(22-2)24-12-14-10-15(20)8-9-17(14)21/h4-10,13H,11-12H2,1-3H3,(H2,22,23,24).

What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine?

1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine has a molecular weight of 347.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111901791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111901791 — identifiers, structure, computed properties (public domain)

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