1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C21H36IN3O4 — CID 111986738

About 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111986738) has the molecular formula C21H36IN3O4 and a molecular weight of 521.44 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111986738
• Molecular Formula: C21H36IN3O4
• Molecular Weight: 521.44 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC)c1)NCCCOCC1CCOCC1.I
• InChI: InChI=1S/C21H35N3O4.HI/c1-3-22-21(23-10-5-11-28-16-17-8-12-27-13-9-17)24-15-20(25)18-6-4-7-19(14-18)26-2;/h4,6-7,14,17,20,25H,3,5,8-13,15-16H2,1-2H3,(H2,22,23,24);1H
• InChIKey: UBCSKRUIFFHHSC-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 84.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
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-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111986738) is 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC)c1)NCCCOCC1CCOCC1.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is UBCSKRUIFFHHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4.HI/c1-3-22-21(23-10-5-11-28-16-17-8-12-27-13-9-17)24-15-20(25)18-6-4-7-19(14-18)26-2;/h4,6-7,14,17,20,25H,3,5,8-13,15-16H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 521.44 g/mol, XLogP of 2.73, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111986738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).