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

C22H39IN4O3 — CID 111657893

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

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111657893) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111657893
• Molecular Formula: C22H39IN4O3
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.21
• IUPAC Name: 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCc1ccc(OC(C)C)cc1.I
• InChI: InChI=1S/C22H38N4O3.HI/c1-5-23-21(25-16-22(4,27)17-26-12-14-28-15-13-26)24-11-10-19-6-8-20(9-7-19)29-18(2)3;/h6-9,18,27H,5,10-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: MTRWWBQKUJSSGK-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 78.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	2.27
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-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 111657893) is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCCc1ccc(OC(C)C)cc1.I.

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

The InChIKey is MTRWWBQKUJSSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-5-23-21(25-16-22(4,27)17-26-12-14-28-15-13-26)24-11-10-19-6-8-20(9-7-19)29-18(2)3;/h6-9,18,27H,5,10-17H2,1-4H3,(H2,23,24,25);1H.

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

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111657893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).