1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C20H33IN6O3 — CID 111872086

About 1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111872086) has the molecular formula C20H33IN6O3 and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• PubChem CID: 111872086
• Molecular Formula: C20H33IN6O3
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.17
• IUPAC Name: 1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
• SMILES: COCCOCCCN/C(=N\Cc1nncn1C)Nc1ccc(OC(C)C)cc1.I
• InChI: InChI=1S/C20H32N6O3.HI/c1-16(2)29-18-8-6-17(7-9-18)24-20(21-10-5-11-28-13-12-27-4)22-14-19-25-23-15-26(19)3;/h6-9,15-16H,5,10-14H2,1-4H3,(H2,21,22,24);1H
• InChIKey: XWPPEVWTQHLWIO-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 94.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111872086) is 1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is COCCOCCCN/C(=N\Cc1nncn1C)Nc1ccc(OC(C)C)cc1.I.

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

The InChIKey is XWPPEVWTQHLWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O3.HI/c1-16(2)29-18-8-6-17(7-9-18)24-20(21-10-5-11-28-13-12-27-4)22-14-19-25-23-15-26(19)3;/h6-9,15-16H,5,10-14H2,1-4H3,(H2,21,22,24);1H.

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

1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 2.83, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methoxyethoxy)propyl]-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111872086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).