1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C23H25IN4O2 — CID 111051297

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111051297) has the molecular formula C23H25IN4O2 and a molecular weight of 516.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111051297
• Molecular Formula: C23H25IN4O2
• Molecular Weight: 516.38 g/mol
• Exact Mass: 516.10
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: COc1cccc(Oc2ccc(C/N=C(\N)Nc3ccc4c(c3)CCC4)cn2)c1.I
• InChI: InChI=1S/C23H24N4O2.HI/c1-28-20-6-3-7-21(13-20)29-22-11-8-16(14-25-22)15-26-23(24)27-19-10-9-17-4-2-5-18(17)12-19;/h3,6-14H,2,4-5,15H2,1H3,(H3,24,26,27);1H
• InChIKey: YLHDAIZURZKRJS-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 81.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	4.92
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-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111051297) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is COc1cccc(Oc2ccc(C/N=C(\N)Nc3ccc4c(c3)CCC4)cn2)c1.I.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is YLHDAIZURZKRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2.HI/c1-28-20-6-3-7-21(13-20)29-22-11-8-16(14-25-22)15-26-23(24)27-19-10-9-17-4-2-5-18(17)12-19;/h3,6-14H,2,4-5,15H2,1H3,(H3,24,26,27);1H.

What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 516.38 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111051297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).