1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

C21H37IN4O2 — CID 111389286

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111389286) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111389286
• Molecular Formula: C21H37IN4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.20
• IUPAC Name: 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCN1CC(C)OC(C)C1)NCCc1cc(C)ccc1OC.I
• InChI: InChI=1S/C21H36N4O2.HI/c1-16-7-8-20(26-5)19(13-16)9-11-24-21(22-4)23-10-6-12-25-14-17(2)27-18(3)15-25;/h7-8,13,17-18H,6,9-12,14-15H2,1-5H3,(H2,22,23,24);1H
• InChIKey: OUQZIOGYWCYDCF-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111389286) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCN1CC(C)OC(C)C1)NCCc1cc(C)ccc1OC.I.

What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is OUQZIOGYWCYDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-16-7-8-20(26-5)19(13-16)9-11-24-21(22-4)23-10-6-12-25-14-17(2)27-18(3)15-25;/h7-8,13,17-18H,6,9-12,14-15H2,1-5H3,(H2,22,23,24);1H.

What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111389286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).