1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide

C24H35IN4O2 — CID 111360924

About 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111360924) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111360924
• Molecular Formula: C24H35IN4O2
• Molecular Weight: 538.47 g/mol
• Exact Mass: 538.18
• IUPAC Name: 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCCN1CCOCC1)NCc1ccccc1C.I
• InChI: InChI=1S/C24H34N4O2.HI/c1-3-25-24(26-18-21-9-5-4-8-20(21)2)27-19-22-10-6-7-11-23(22)30-17-14-28-12-15-29-16-13-28;/h4-11H,3,12-19H2,1-2H3,(H2,25,26,27);1H
• InChIKey: DZMZNAXCZRGELA-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	3.58
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-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111360924) is 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCCN1CCOCC1)NCc1ccccc1C.I.

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

The InChIKey is DZMZNAXCZRGELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-3-25-24(26-18-21-9-5-4-8-20(21)2)27-19-22-10-6-7-11-23(22)30-17-14-28-12-15-29-16-13-28;/h4-11H,3,12-19H2,1-2H3,(H2,25,26,27);1H.

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

1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111360924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).