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

C24H32IN5 — CID 111938594

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

1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111938594) has the molecular formula C24H32IN5 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111938594
• Molecular Formula: C24H32IN5
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCc1ccc(C)cc1C.I
• InChI: InChI=1S/C24H31N5.HI/c1-5-25-24(28-16-23-10-9-18(2)13-19(23)3)27-15-21-7-6-8-22(14-21)17-29-12-11-26-20(29)4;/h6-14H,5,15-17H2,1-4H3,(H2,25,27,28);1H
• InChIKey: VTTNFBWJAWMORH-UHFFFAOYSA-N
• XLogP: 4.73
• 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	517.46
LogP ≤ 5	4.73
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-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111938594) is 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCc1ccc(C)cc1C.I.

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

The InChIKey is VTTNFBWJAWMORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5.HI/c1-5-25-24(28-16-23-10-9-18(2)13-19(23)3)27-15-21-7-6-8-22(14-21)17-29-12-11-26-20(29)4;/h6-14H,5,15-17H2,1-4H3,(H2,25,27,28);1H.

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

1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111938594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).