1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C23H35IN4O3 — CID 111871790

About 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111871790) has the molecular formula C23H35IN4O3 and a molecular weight of 542.46 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• PubChem CID: 111871790
• Molecular Formula: C23H35IN4O3
• Molecular Weight: 542.46 g/mol
• Exact Mass: 542.18
• IUPAC Name: 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• SMILES: COCCOCCCN/C(=N\Cc1cccc(C)n1)Nc1ccc(OC(C)C)cc1.I
• InChI: InChI=1S/C23H34N4O3.HI/c1-18(2)30-22-11-9-20(10-12-22)27-23(24-13-6-14-29-16-15-28-4)25-17-21-8-5-7-19(3)26-21;/h5,7-12,18H,6,13-17H2,1-4H3,(H2,24,25,27);1H
• InChIKey: HFEZBYSKOJEPRO-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 77.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.46
LogP ≤ 5	4.41
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-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111871790) is 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is COCCOCCCN/C(=N\Cc1cccc(C)n1)Nc1ccc(OC(C)C)cc1.I.

What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The InChIKey is HFEZBYSKOJEPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3.HI/c1-18(2)30-22-11-9-20(10-12-22)27-23(24-13-6-14-29-16-15-28-4)25-17-21-8-5-7-19(3)26-21;/h5,7-12,18H,6,13-17H2,1-4H3,(H2,24,25,27);1H.

What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 542.46 g/mol, XLogP of 4.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methoxyethoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111871790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).