1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C20H26F3IN4O3 — CID 111879220

About 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111879220) has the molecular formula C20H26F3IN4O3 and a molecular weight of 554.35 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111879220
• Molecular Formula: C20H26F3IN4O3
• Molecular Weight: 554.35 g/mol
• Exact Mass: 554.10
• IUPAC Name: 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1OCC(F)(F)F)NCc1ccc(OC)cc1OC.I
• InChI: InChI=1S/C20H25F3N4O3.HI/c1-4-24-19(26-11-14-7-8-16(28-2)10-17(14)29-3)27-12-15-6-5-9-25-18(15)30-13-20(21,22)23;/h5-10H,4,11-13H2,1-3H3,(H2,24,26,27);1H
• InChIKey: AVPFJKJYSGMSHJ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.35
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111879220) is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC(F)(F)F)NCc1ccc(OC)cc1OC.I.

What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is AVPFJKJYSGMSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3.HI/c1-4-24-19(26-11-14-7-8-16(28-2)10-17(14)29-3)27-12-15-6-5-9-25-18(15)30-13-20(21,22)23;/h5-10H,4,11-13H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 554.35 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111879220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).