1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C21H34IN7O2 — CID 111216784

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111216784) has the molecular formula C21H34IN7O2 and a molecular weight of 543.45 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111216784
• Molecular Formula: C21H34IN7O2
• Molecular Weight: 543.45 g/mol
• Exact Mass: 543.18
• IUPAC Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: COc1ccccc1C/N=C(\NCCCN1CCOCC1)NCc1nnc(C)n1C.I
• InChI: InChI=1S/C21H33N7O2.HI/c1-17-25-26-20(27(17)2)16-24-21(22-9-6-10-28-11-13-30-14-12-28)23-15-18-7-4-5-8-19(18)29-3;/h4-5,7-8H,6,9-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: ZEDPEZWMEBRIFL-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 88.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	1.71
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111216784) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is COc1ccccc1C/N=C(\NCCCN1CCOCC1)NCc1nnc(C)n1C.I.

What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is ZEDPEZWMEBRIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2.HI/c1-17-25-26-20(27(17)2)16-24-21(22-9-6-10-28-11-13-30-14-12-28)23-15-18-7-4-5-8-19(18)29-3;/h4-5,7-8H,6,9-16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(2-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111216784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).