2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

C20H23IN6O2 — CID 111845416

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111845416) has the molecular formula C20H23IN6O2 and a molecular weight of 506.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111845416
• Molecular Formula: C20H23IN6O2
• Molecular Weight: 506.35 g/mol
• Exact Mass: 506.09
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccnc(-n2ccnc2)c1.I
• InChI: InChI=1S/C20H22N6O2.HI/c1-2-22-20(24-11-15-3-4-17-18(9-15)28-14-27-17)25-12-16-5-6-23-19(10-16)26-8-7-21-13-26;/h3-10,13H,2,11-12,14H2,1H3,(H2,22,24,25);1H
• InChIKey: FQNPZJYORCBXLS-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.35
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide (CID 111845416) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1ccnc(-n2ccnc2)c1.I.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is FQNPZJYORCBXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2.HI/c1-2-22-20(24-11-15-3-4-17-18(9-15)28-14-27-17)25-12-16-5-6-23-19(10-16)26-8-7-21-13-26;/h3-10,13H,2,11-12,14H2,1H3,(H2,22,24,25);1H.

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide?

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 506.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111845416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).