1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C23H25IN4O — CID 111047997

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111047997) has the molecular formula C23H25IN4O and a molecular weight of 500.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111047997
• Molecular Formula: C23H25IN4O
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.11
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1cccc(OCc2ccccn2)c1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H24N4O.HI/c24-23(27-20-11-10-18-6-4-7-19(18)14-20)26-15-17-5-3-9-22(13-17)28-16-21-8-1-2-12-25-21;/h1-3,5,8-14H,4,6-7,15-16H2,(H3,24,26,27);1H
• InChIKey: YWNMMILUJBJICJ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 72.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111047997) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(OCc2ccccn2)c1)Nc1ccc2c(c1)CCC2.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is YWNMMILUJBJICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O.HI/c24-23(27-20-11-10-18-6-4-7-19(18)14-20)26-15-17-5-3-9-22(13-17)28-16-21-8-1-2-12-25-21;/h1-3,5,8-14H,4,6-7,15-16H2,(H3,24,26,27);1H.

What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?

1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111047997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).