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

C24H32IN5O — CID 111277236

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

1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111277236) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
• PubChem CID: 111277236
• Molecular Formula: C24H32IN5O
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.17
• IUPAC Name: 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCOc1ccc(C)cc1.I
• InChI: InChI=1S/C24H31N5O.HI/c1-4-25-24(27-13-15-30-23-10-8-19(2)9-11-23)28-17-21-6-5-7-22(16-21)18-29-14-12-26-20(29)3;/h5-12,14,16H,4,13,15,17-18H2,1-3H3,(H2,25,27,28);1H
• InChIKey: DVWNDBCCUWJWDO-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 63.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide (CID 111277236) is 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCOc1ccc(C)cc1.I.

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

The InChIKey is DVWNDBCCUWJWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.HI/c1-4-25-24(27-13-15-30-23-10-8-19(2)9-11-23)28-17-21-6-5-7-22(16-21)18-29-14-12-26-20(29)3;/h5-12,14,16H,4,13,15,17-18H2,1-3H3,(H2,25,27,28);1H.

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

1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111277236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).