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

C17H27F3IN3O3 — CID 111296214

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

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111296214) has the molecular formula C17H27F3IN3O3 and a molecular weight of 505.32 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111296214
• Molecular Formula: C17H27F3IN3O3
• Molecular Weight: 505.32 g/mol
• Exact Mass: 505.10
• IUPAC Name: 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC(F)(F)F)N(C)Cc1ccc(OC)cc1OC.I
• InChI: InChI=1S/C17H26F3N3O3.HI/c1-21-16(22-8-5-9-26-12-17(18,19)20)23(2)11-13-6-7-14(24-3)10-15(13)25-4;/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,21,22);1H
• InChIKey: TZDHLVWXOXVYSP-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 55.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.32
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
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-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111296214) is 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(F)(F)F)N(C)Cc1ccc(OC)cc1OC.I.

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

The InChIKey is TZDHLVWXOXVYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O3.HI/c1-21-16(22-8-5-9-26-12-17(18,19)20)23(2)11-13-6-7-14(24-3)10-15(13)25-4;/h6-7,10H,5,8-9,11-12H2,1-4H3,(H,21,22);1H.

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

1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 505.32 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111296214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).