1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

C21H37IN4O2 — CID 109407912

About 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 109407912) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
• PubChem CID: 109407912
• Molecular Formula: C21H37IN4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.20
• IUPAC Name: 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(CO)c1ccccc1.I
• InChI: InChI=1S/C21H36N4O2.HI/c1-4-22-21(23-14-19(16-26)18-8-6-5-7-9-18)24-15-20(17(2)3)25-10-12-27-13-11-25;/h5-9,17,19-20,26H,4,10-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: BDVOZTVKUPFDAO-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
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-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 109407912) is 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCC(CO)c1ccccc1.I.

What is the InChIKey of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

The InChIKey is BDVOZTVKUPFDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-4-22-21(23-14-19(16-26)18-8-6-5-7-9-18)24-15-20(17(2)3)25-10-12-27-13-11-25;/h5-9,17,19-20,26H,4,10-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide?

1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 109407912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).