2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C20H35IN4O3 — CID 111644707

About 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111644707) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111644707
• Molecular Formula: C20H35IN4O3
• Molecular Weight: 506.43 g/mol
• Exact Mass: 506.18
• IUPAC Name: 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1OCC)NCCCOCC1CCOCC1.I
• InChI: InChI=1S/C20H34N4O3.HI/c1-3-21-20(24-15-18-7-5-10-22-19(18)27-4-2)23-11-6-12-26-16-17-8-13-25-14-9-17;/h5,7,10,17H,3-4,6,8-9,11-16H2,1-2H3,(H2,21,23,24);1H
• InChIKey: GFMUZLFVEVIDRQ-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 77.00 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	506.43
LogP ≤ 5	2.99
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 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111644707) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC)NCCCOCC1CCOCC1.I.

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

The InChIKey is GFMUZLFVEVIDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-3-21-20(24-15-18-7-5-10-22-19(18)27-4-2)23-11-6-12-26-16-17-8-13-25-14-9-17;/h5,7,10,17H,3-4,6,8-9,11-16H2,1-2H3,(H2,21,23,24);1H.

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

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111644707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).