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

C24H32IN5O — CID 111339766

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111339766) has the molecular formula C24H32IN5O and a molecular weight of 533.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111339766
• Molecular Formula: C24H32IN5O
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.17
• IUPAC Name: 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCc1ccccc1OC.I
• InChI: InChI=1S/C24H31N5O.HI/c1-4-25-24(27-13-12-22-10-5-6-11-23(22)30-3)28-17-20-8-7-9-21(16-20)18-29-15-14-26-19(29)2;/h5-11,14-16H,4,12-13,17-18H2,1-3H3,(H2,25,27,28);1H
• InChIKey: UIMMFCLFPGJKBB-UHFFFAOYSA-N
• XLogP: 4.16
• 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	4.16
H-Bond Donors ≤ 5	2
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 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111339766) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCc1ccccc1OC.I.

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

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

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111339766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).