1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C21H36IN3O5 — CID 111368280

About 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111368280) has the molecular formula C21H36IN3O5 and a molecular weight of 537.44 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111368280
• Molecular Formula: C21H36IN3O5
• Molecular Weight: 537.44 g/mol
• Exact Mass: 537.17
• IUPAC Name: 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCCOCC1CCCO1.I
• InChI: InChI=1S/C21H35N3O5.HI/c1-5-22-21(23-9-7-10-28-15-17-8-6-11-29-17)24-14-16-12-19(26-3)20(27-4)13-18(16)25-2;/h12-13,17H,5-11,14-15H2,1-4H3,(H2,22,23,24);1H
• InChIKey: WOEFWUHZJKMQFV-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 82.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.44
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111368280) is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)cc1OC)NCCCOCC1CCCO1.I.

What is the InChIKey of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is WOEFWUHZJKMQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O5.HI/c1-5-22-21(23-9-7-10-28-15-17-8-6-11-29-17)24-14-16-12-19(26-3)20(27-4)13-18(16)25-2;/h12-13,17H,5-11,14-15H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 537.44 g/mol, XLogP of 2.97, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111368280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).