1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C20H41IN4O3 — CID 111409694

About 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111409694) has the molecular formula C20H41IN4O3 and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111409694
• Molecular Formula: C20H41IN4O3
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.22
• IUPAC Name: 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCOCC1CCCO1.I
• InChI: InChI=1S/C20H40N4O3.HI/c1-4-21-20(22-8-6-11-26-16-18-7-5-12-27-18)23-15-19(17(2)3)24-9-13-25-14-10-24;/h17-19H,4-16H2,1-3H3,(H2,21,22,23);1H
• InChIKey: UVUYVMCFRATPKA-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	2.10
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-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111409694) is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C(C)C)N1CCOCC1)NCCCOCC1CCCO1.I.

What is the InChIKey of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is UVUYVMCFRATPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O3.HI/c1-4-21-20(22-8-6-11-26-16-18-7-5-12-27-18)23-15-19(17(2)3)24-9-13-25-14-10-24;/h17-19H,4-16H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 2.10, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111409694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).