1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide

C25H37IN4O3 — CID 111657933

About 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111657933) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111657933
• Molecular Formula: C25H37IN4O3
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(COc2ccccc2)c1)NCC(C)(O)CN1CCOCC1.I
• InChI: InChI=1S/C25H36N4O3.HI/c1-3-26-24(28-19-25(2,30)20-29-12-14-31-15-13-29)27-17-21-8-7-9-22(16-21)18-32-23-10-5-4-6-11-23;/h4-11,16,30H,3,12-15,17-20H2,1-2H3,(H2,26,27,28);1H
• InChIKey: VEWLDOPTJIIVRQ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
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-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111657933) is 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COc2ccccc2)c1)NCC(C)(O)CN1CCOCC1.I.

What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is VEWLDOPTJIIVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-3-26-24(28-19-25(2,30)20-29-12-14-31-15-13-29)27-17-21-8-7-9-22(16-21)18-32-23-10-5-4-6-11-23;/h4-11,16,30H,3,12-15,17-20H2,1-2H3,(H2,26,27,28);1H.

What are the key properties of 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 3.02, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-2-[[3-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111657933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).