1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

C23H41IN4O3 — CID 111574324

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111574324) has the molecular formula C23H41IN4O3 and a molecular weight of 548.51 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111574324
• Molecular Formula: C23H41IN4O3
• Molecular Weight: 548.51 g/mol
• Exact Mass: 548.22
• IUPAC Name: 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
• SMILES: CCOc1cc(CCCN/C(=N/C)NCCCN2CC(C)OC(C)C2)ccc1OC.I
• InChI: InChI=1S/C23H40N4O3.HI/c1-6-29-22-15-20(10-11-21(22)28-5)9-7-12-25-23(24-4)26-13-8-14-27-16-18(2)30-19(3)17-27;/h10-11,15,18-19H,6-9,12-14,16-17H2,1-5H3,(H2,24,25,26);1H
• InChIKey: PJTFXKPWTWOBLC-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.51
LogP ≤ 5	3.31
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 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide (CID 111574324) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is CCOc1cc(CCCN/C(=N/C)NCCCN2CC(C)OC(C)C2)ccc1OC.I.

What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is PJTFXKPWTWOBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O3.HI/c1-6-29-22-15-20(10-11-21(22)28-5)9-7-12-25-23(24-4)26-13-8-14-27-16-18(2)30-19(3)17-27;/h10-11,15,18-19H,6-9,12-14,16-17H2,1-5H3,(H2,24,25,26);1H.

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

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 548.51 g/mol, XLogP of 3.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111574324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).