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

C24H32IN5O — CID 111282060

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

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111282060) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111282060
• Molecular Formula: C24H32IN5O
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)N(C)Cc1ccccc1OC.I
• InChI: InChI=1S/C24H31N5O.HI/c1-5-25-24(28(3)18-22-11-6-7-12-23(22)30-4)27-16-20-9-8-10-21(15-20)17-29-14-13-26-19(29)2;/h6-15H,5,16-18H2,1-4H3,(H,25,27);1H
• InChIKey: WQIPALZEUQAUBN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 54.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111282060) is 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)N(C)Cc1ccccc1OC.I.

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

The InChIKey is WQIPALZEUQAUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O.HI/c1-5-25-24(28(3)18-22-11-6-7-12-23(22)30-4)27-16-20-9-8-10-21(15-20)17-29-14-13-26-19(29)2;/h6-15H,5,16-18H2,1-4H3,(H,25,27);1H.

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

3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111282060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).