1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H26F2IN3O2S — CID 111349839

About 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111349839) has the molecular formula C19H26F2IN3O2S and a molecular weight of 525.40 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111349839
• Molecular Formula: C19H26F2IN3O2S
• Molecular Weight: 525.40 g/mol
• Exact Mass: 525.08
• IUPAC Name: 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1cccs1)NCCc1ccc(OC)c(OC(F)F)c1.I
• InChI: InChI=1S/C19H25F2N3O2S.HI/c1-3-22-19(24-11-9-15-5-4-12-27-15)23-10-8-14-6-7-16(25-2)17(13-14)26-18(20)21;/h4-7,12-13,18H,3,8-11H2,1-2H3,(H2,22,23,24);1H
• InChIKey: ZUXJEQQLJQJJBE-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.40
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111349839) is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccs1)NCCc1ccc(OC)c(OC(F)F)c1.I.

What is the InChIKey of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is ZUXJEQQLJQJJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2S.HI/c1-3-22-19(24-11-9-15-5-4-12-27-15)23-10-8-14-6-7-16(25-2)17(13-14)26-18(20)21;/h4-7,12-13,18H,3,8-11H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 525.40 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-ethyl-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111349839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).