1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C23H30IN5O — CID 111389549

About 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111389549) has the molecular formula C23H30IN5O and a molecular weight of 519.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111389549
• Molecular Formula: C23H30IN5O
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.15
• IUPAC Name: 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCc1cc(C)ccc1OC.I
• InChI: InChI=1S/C23H29N5O.HI/c1-4-24-23(25-13-12-19-14-17(2)10-11-21(19)29-3)27-16-22-26-15-20(28-22)18-8-6-5-7-9-18;/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,26,28)(H2,24,25,27);1H
• InChIKey: GGSIHJHCHXPYIP-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 74.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
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-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 111389549) is 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(-c2ccccc2)[nH]1)NCCc1cc(C)ccc1OC.I.

What is the InChIKey of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is GGSIHJHCHXPYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.HI/c1-4-24-23(25-13-12-19-14-17(2)10-11-21(19)29-3)27-16-22-26-15-20(28-22)18-8-6-5-7-9-18;/h5-11,14-15H,4,12-13,16H2,1-3H3,(H,26,28)(H2,24,25,27);1H.

What are the key properties of 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 519.43 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111389549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).