1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C24H27IN4O3 — CID 111598479

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111598479) has the molecular formula C24H27IN4O3 and a molecular weight of 546.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111598479
• Molecular Formula: C24H27IN4O3
• Molecular Weight: 546.41 g/mol
• Exact Mass: 546.11
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: CCOc1ccccc1Oc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cn1.I
• InChI: InChI=1S/C24H26N4O3.HI/c1-2-29-21-9-5-6-10-22(21)31-23-12-11-17(15-26-23)16-27-24(25)28-19-13-14-30-20-8-4-3-7-18(19)20;/h3-12,15,19H,2,13-14,16H2,1H3,(H3,25,27,28);1H
• InChIKey: STDOBQDWHIFVSM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 90.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	4.82
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-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111598479) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCOc1ccccc1Oc1ccc(C/N=C(\N)NC2CCOc3ccccc32)cn1.I.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is STDOBQDWHIFVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3.HI/c1-2-29-21-9-5-6-10-22(21)31-23-12-11-17(15-26-23)16-27-24(25)28-19-13-14-30-20-8-4-3-7-18(19)20;/h3-12,15,19H,2,13-14,16H2,1H3,(H3,25,27,28);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 546.41 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111598479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).