1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide

C22H26IN5O2 — CID 111795118

About 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide

1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111795118) has the molecular formula C22H26IN5O2 and a molecular weight of 519.39 g/mol. Its IUPAC name is 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
• PubChem CID: 111795118
• Molecular Formula: C22H26IN5O2
• Molecular Weight: 519.39 g/mol
• Exact Mass: 519.11
• IUPAC Name: 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1nccn1Cc1ccccc1)NCC1COc2ccccc2O1.I
• InChI: InChI=1S/C22H25N5O2.HI/c1-23-22(25-13-18-16-28-19-9-5-6-10-20(19)29-18)26-14-21-24-11-12-27(21)15-17-7-3-2-4-8-17;/h2-12,18H,13-16H2,1H3,(H2,23,25,26);1H
• InChIKey: LTMMAILZADEJDF-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.39
LogP ≤ 5	3.05
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-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide (CID 111795118) is 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1nccn1Cc1ccccc1)NCC1COc2ccccc2O1.I.

What is the InChIKey of 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide?

The InChIKey is LTMMAILZADEJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.HI/c1-23-22(25-13-18-16-28-19-9-5-6-10-20(19)29-18)26-14-21-24-11-12-27(21)15-17-7-3-2-4-8-17;/h2-12,18H,13-16H2,1H3,(H2,23,25,26);1H.

What are the key properties of 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide?

1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 519.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111795118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).