2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C23H41IN4O3 — CID 111406378

About 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111406378) has the molecular formula C23H41IN4O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111406378
• Molecular Formula: C23H41IN4O3
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.22
• IUPAC Name: 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CC(C)OC(C)C1)NCCCOCCOC.I
• InChI: InChI=1S/C23H40N4O3.HI/c1-5-24-23(25-11-8-12-29-14-13-28-4)26-15-21-9-6-7-10-22(21)18-27-16-19(2)30-20(3)17-27;/h6-7,9-10,19-20H,5,8,11-18H2,1-4H3,(H2,24,25,26);1H
• InChIKey: MJDJJCLHAHODRE-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111406378) is 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CC(C)OC(C)C1)NCCCOCCOC.I.

What is the InChIKey of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?

The InChIKey is MJDJJCLHAHODRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3.HI/c1-5-24-23(25-11-8-12-29-14-13-28-4)26-15-21-9-6-7-10-22(21)18-27-16-19(2)30-20(3)17-27;/h6-7,9-10,19-20H,5,8,11-18H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?

2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 3.02, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111406378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).