1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C23H29FIN5 — CID 111845656

About 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111845656) has the molecular formula C23H29FIN5 and a molecular weight of 521.42 g/mol. Its IUPAC name is 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111845656
• Molecular Formula: C23H29FIN5
• Molecular Weight: 521.42 g/mol
• Exact Mass: 521.15
• IUPAC Name: 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCc1ccc(C)c(F)c1.I
• InChI: InChI=1S/C23H28FN5.HI/c1-4-25-23(28-15-20-9-8-17(2)22(24)13-20)27-14-19-6-5-7-21(12-19)16-29-11-10-26-18(29)3;/h5-13H,4,14-16H2,1-3H3,(H2,25,27,28);1H
• InChIKey: DMNSCTIFEJQDGJ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.42
LogP ≤ 5	4.56
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-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111845656) is 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCc1ccc(C)c(F)c1.I.

What is the InChIKey of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is DMNSCTIFEJQDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5.HI/c1-4-25-23(28-15-20-9-8-17(2)22(24)13-20)27-14-19-6-5-7-21(12-19)16-29-11-10-26-18(29)3;/h5-13H,4,14-16H2,1-3H3,(H2,25,27,28);1H.

What are the key properties of 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 521.42 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111845656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).