1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

C20H26F2IN3O3 — CID 109460673

About 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide

1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (PubChem CID 109460673) has the molecular formula C20H26F2IN3O3 and a molecular weight of 521.35 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109460673
• Molecular Formula: C20H26F2IN3O3
• Molecular Weight: 521.35 g/mol
• Exact Mass: 521.10
• IUPAC Name: 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCOc1ccc(F)cc1F)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C20H25F2N3O3.HI/c1-23-20(24-9-12-28-19-8-7-15(21)13-18(19)22)25-16-5-3-6-17(14-16)27-11-4-10-26-2;/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,23,24,25);1H
• InChIKey: NQXQDDYJZNXXAN-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.35
LogP ≤ 5	4.06
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 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide (CID 109460673) is 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCOc1ccc(F)cc1F)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

The InChIKey is NQXQDDYJZNXXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3.HI/c1-23-20(24-9-12-28-19-8-7-15(21)13-18(19)22)25-16-5-3-6-17(14-16)27-11-4-10-26-2;/h3,5-8,13-14H,4,9-12H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide?

1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide has a molecular weight of 521.35 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109460673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).