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

C23H30IN5O2 — CID 111200301

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111200301) has the molecular formula C23H30IN5O2 and a molecular weight of 535.43 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111200301
• Molecular Formula: C23H30IN5O2
• Molecular Weight: 535.43 g/mol
• Exact Mass: 535.14
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(Cn2ccnc2C)c1)NCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C23H29N5O2.HI/c1-17-25-10-11-28(17)16-20-7-5-6-18(12-20)14-26-23(24-2)27-15-19-8-9-21(29-3)22(13-19)30-4;/h5-13H,14-16H2,1-4H3,(H2,24,26,27);1H
• InChIKey: DKPDYJDWVWRZNZ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111200301) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(Cn2ccnc2C)c1)NCc1ccc(OC)c(OC)c1.I.

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

The InChIKey is DKPDYJDWVWRZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2.HI/c1-17-25-10-11-28(17)16-20-7-5-6-18(12-20)14-26-23(24-2)27-15-19-8-9-21(29-3)22(13-19)30-4;/h5-13H,14-16H2,1-4H3,(H2,24,26,27);1H.

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 535.43 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111200301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).