1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

C₁₇H₂₀F₂N₄ — CID 111782064

About 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine

1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111782064) has the molecular formula C₁₇H₂₀F₂N₄ and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

• Compound Name: 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
• PubChem CID: 111782064
• Molecular Formula: C₁₇H₂₀F₂N₄
• Molecular Weight: 318.37 g/mol
• Exact Mass: 318.17
• IUPAC Name: 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
• SMILES: C/N=C(\NCCc1ccccn1)NCCc1ccc(F)cc1F
• InChI: InChI=1S/C17H20F2N4/c1-20-17(23-11-8-15-4-2-3-9-21-15)22-10-7-13-5-6-14(18)12-16(13)19/h2-6,9,12H,7-8,10-11H2,1H3,(H2,20,22,23)
• InChIKey: KJOQTVMUKYKNJW-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.37
LogP ≤ 5	2.31
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-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?

The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111782064) is 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?

The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)NCCc1ccc(F)cc1F.

What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?

The InChIKey is KJOQTVMUKYKNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4/c1-20-17(23-11-8-15-4-2-3-9-21-15)22-10-7-13-5-6-14(18)12-16(13)19/h2-6,9,12H,7-8,10-11H2,1H3,(H2,20,22,23).

What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?

1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 318.37 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111782064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111782064 — identifiers, structure, computed properties (public domain)

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