1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide

C24H28IN5O — CID 111602536

About 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111602536) has the molecular formula C24H28IN5O and a molecular weight of 529.43 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111602536
• Molecular Formula: C24H28IN5O
• Molecular Weight: 529.43 g/mol
• Exact Mass: 529.13
• IUPAC Name: 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCc1oc2ccccc2c1C.I
• InChI: InChI=1S/C24H27N5O.HI/c1-3-26-24(28-15-23-18(2)21-9-4-5-10-22(21)30-23)27-14-19-7-6-8-20(13-19)16-29-12-11-25-17-29;/h4-13,17H,3,14-16H2,1-2H3,(H2,26,27,28);1H
• InChIKey: CPOMDODLEXZWAF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 67.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.43
LogP ≤ 5	4.86
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-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide (CID 111602536) is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCc1oc2ccccc2c1C.I.

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

The InChIKey is CPOMDODLEXZWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O.HI/c1-3-26-24(28-15-23-18(2)21-9-4-5-10-22(21)30-23)27-14-19-7-6-8-20(13-19)16-29-12-11-25-17-29;/h4-13,17H,3,14-16H2,1-2H3,(H2,26,27,28);1H.

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

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 529.43 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111602536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).