1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C20H26ClFIN3O2 — CID 111395680

About 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111395680) has the molecular formula C20H26ClFIN3O2 and a molecular weight of 521.80 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111395680
• Molecular Formula: C20H26ClFIN3O2
• Molecular Weight: 521.80 g/mol
• Exact Mass: 521.07
• IUPAC Name: 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1c(Cl)cc(CN/C(=N/C)NCCc2cccc(F)c2)cc1OC.I
• InChI: InChI=1S/C20H25ClFN3O2.HI/c1-4-27-19-17(21)11-15(12-18(19)26-3)13-25-20(23-2)24-9-8-14-6-5-7-16(22)10-14;/h5-7,10-12H,4,8-9,13H2,1-3H3,(H2,23,24,25);1H
• InChIKey: FTHHOECRAIVNDO-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 54.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.80
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111395680) is 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is CCOc1c(Cl)cc(CN/C(=N/C)NCCc2cccc(F)c2)cc1OC.I.

What is the InChIKey of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is FTHHOECRAIVNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN3O2.HI/c1-4-27-19-17(21)11-15(12-18(19)26-3)13-25-20(23-2)24-9-8-14-6-5-7-16(22)10-14;/h5-7,10-12H,4,8-9,13H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?

1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 521.80 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111395680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).