1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C22H29IN6O — CID 111275336

About 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111275336) has the molecular formula C22H29IN6O and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111275336
• Molecular Formula: C22H29IN6O
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.14
• IUPAC Name: 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCOc1ccc(CN(C)/C(=N\C)NCc2ccc(-n3ccnc3C)nc2)cc1.I
• InChI: InChI=1S/C22H28N6O.HI/c1-5-29-20-9-6-18(7-10-20)16-27(4)22(23-3)26-15-19-8-11-21(25-14-19)28-13-12-24-17(28)2;/h6-14H,5,15-16H2,1-4H3,(H,23,26);1H
• InChIKey: HSCXNIHQEBSASG-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 67.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
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-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111275336) is 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is CCOc1ccc(CN(C)/C(=N\C)NCc2ccc(-n3ccnc3C)nc2)cc1.I.

What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is HSCXNIHQEBSASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.HI/c1-5-29-20-9-6-18(7-10-20)16-27(4)22(23-3)26-15-19-8-11-21(25-14-19)28-13-12-24-17(28)2;/h6-14H,5,15-16H2,1-4H3,(H,23,26);1H.

What are the key properties of 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111275336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).