1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

C21H24IN5O2 — CID 111271032

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111271032) has the molecular formula C21H24IN5O2 and a molecular weight of 505.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111271032
• Molecular Formula: C21H24IN5O2
• Molecular Weight: 505.36 g/mol
• Exact Mass: 505.10
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncc(-c2ccccc2)[nH]1)NCC1COc2ccccc2O1.I
• InChI: InChI=1S/C21H23N5O2.HI/c1-22-21(24-11-16-14-27-18-9-5-6-10-19(18)28-16)25-13-20-23-12-17(26-20)15-7-3-2-4-8-15;/h2-10,12,16H,11,13-14H2,1H3,(H,23,26)(H2,22,24,25);1H
• InChIKey: SWDWNYPFPHKPFL-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 83.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.36
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide (CID 111271032) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(-c2ccccc2)[nH]1)NCC1COc2ccccc2O1.I.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is SWDWNYPFPHKPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.HI/c1-22-21(24-11-16-14-27-18-9-5-6-10-19(18)28-16)25-13-20-23-12-17(26-20)15-7-3-2-4-8-15;/h2-10,12,16H,11,13-14H2,1H3,(H,23,26)(H2,22,24,25);1H.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide?

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 505.36 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111271032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).