1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

C21H28F2IN3O2 — CID 111781809

About 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111781809) has the molecular formula C21H28F2IN3O2 and a molecular weight of 519.37 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111781809
• Molecular Formula: C21H28F2IN3O2
• Molecular Weight: 519.37 g/mol
• Exact Mass: 519.12
• IUPAC Name: 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1cc(F)ccc1F.I
• InChI: InChI=1S/C21H27F2N3O2.HI/c1-3-28-12-4-11-24-21(25-14-16-5-8-19(27-2)9-6-16)26-15-17-13-18(22)7-10-20(17)23;/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H2,24,25,26);1H
• InChIKey: SBKKVOBFOBZUTH-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.37
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111781809) is 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1cc(F)ccc1F.I.

What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is SBKKVOBFOBZUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2.HI/c1-3-28-12-4-11-24-21(25-14-16-5-8-19(27-2)9-6-16)26-15-17-13-18(22)7-10-20(17)23;/h5-10,13H,3-4,11-12,14-15H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide?

1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 519.37 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,5-difluorophenyl)methyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111781809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).