2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C21H34F2IN3O3 — CID 111643865

About 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643865) has the molecular formula C21H34F2IN3O3 and a molecular weight of 541.42 g/mol. Its IUPAC name is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111643865
• Molecular Formula: C21H34F2IN3O3
• Molecular Weight: 541.42 g/mol
• Exact Mass: 541.16
• IUPAC Name: 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OCC(F)F)c1)NCCCOCC1CCOCC1.I
• InChI: InChI=1S/C21H33F2N3O3.HI/c1-2-24-21(25-9-4-10-28-15-17-7-11-27-12-8-17)26-14-18-5-3-6-19(13-18)29-16-20(22)23;/h3,5-6,13,17,20H,2,4,7-12,14-16H2,1H3,(H2,24,25,26);1H
• InChIKey: GPFMRMRMZKHHOP-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
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 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643865) is 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCC(F)F)c1)NCCCOCC1CCOCC1.I.

What is the InChIKey of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is GPFMRMRMZKHHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3O3.HI/c1-2-24-21(25-9-4-10-28-15-17-7-11-27-12-8-17)26-14-18-5-3-6-19(13-18)29-16-20(22)23;/h3,5-6,13,17,20H,2,4,7-12,14-16H2,1H3,(H2,24,25,26);1H.

What are the key properties of 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 541.42 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).