2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C24H37IN4O4 — CID 111871838

About 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111871838) has the molecular formula C24H37IN4O4 and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• PubChem CID: 111871838
• Molecular Formula: C24H37IN4O4
• Molecular Weight: 572.49 g/mol
• Exact Mass: 572.19
• IUPAC Name: 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• SMILES: CCOc1ncccc1C/N=C(\NCCCOCCOC)Nc1ccc(OC(C)C)cc1.I
• InChI: InChI=1S/C24H36N4O4.HI/c1-5-31-23-20(8-6-13-25-23)18-27-24(26-14-7-15-30-17-16-29-4)28-21-9-11-22(12-10-21)32-19(2)3;/h6,8-13,19H,5,7,14-18H2,1-4H3,(H2,26,27,28);1H
• InChIKey: BIWBGYPMGJAGKN-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 86.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	4.50
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 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111871838) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CCOc1ncccc1C/N=C(\NCCCOCCOC)Nc1ccc(OC(C)C)cc1.I.

What is the InChIKey of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The InChIKey is BIWBGYPMGJAGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O4.HI/c1-5-31-23-20(8-6-13-25-23)18-27-24(26-14-7-15-30-17-16-29-4)28-21-9-11-22(12-10-21)32-19(2)3;/h6,8-13,19H,5,7,14-18H2,1-4H3,(H2,26,27,28);1H.

What are the key properties of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 572.49 g/mol, XLogP of 4.50, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-[3-(2-methoxyethoxy)propyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111871838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).