1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C18H30F2IN3O4 — CID 111404338

About 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111404338) has the molecular formula C18H30F2IN3O4 and a molecular weight of 517.36 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111404338
• Molecular Formula: C18H30F2IN3O4
• Molecular Weight: 517.36 g/mol
• Exact Mass: 517.12
• IUPAC Name: 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCCOC)NCCc1ccc(OC)c(OC(F)F)c1.I
• InChI: InChI=1S/C18H29F2N3O4.HI/c1-21-18(22-8-4-10-26-12-11-24-2)23-9-7-14-5-6-15(25-3)16(13-14)27-17(19)20;/h5-6,13,17H,4,7-12H2,1-3H3,(H2,21,22,23);1H
• InChIKey: UURRBNATRWANQQ-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 73.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.36
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111404338) is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCCc1ccc(OC)c(OC(F)F)c1.I.

What is the InChIKey of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is UURRBNATRWANQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N3O4.HI/c1-21-18(22-8-4-10-26-12-11-24-2)23-9-7-14-5-6-15(25-3)16(13-14)27-17(19)20;/h5-6,13,17H,4,7-12H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 517.36 g/mol, XLogP of 2.68, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111404338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).