4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C22H28IN7O — CID 111290958

About 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111290958) has the molecular formula C22H28IN7O and a molecular weight of 533.42 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111290958
• Molecular Formula: C22H28IN7O
• Molecular Weight: 533.42 g/mol
• Exact Mass: 533.14
• IUPAC Name: 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1nncn1-c1ccccc1)N1CCN(c2cccc(OC)c2)CC1.I
• InChI: InChI=1S/C22H27N7O.HI/c1-23-22(24-16-21-26-25-17-29(21)18-7-4-3-5-8-18)28-13-11-27(12-14-28)19-9-6-10-20(15-19)30-2;/h3-10,15,17H,11-14,16H2,1-2H3,(H,23,24);1H
• InChIKey: ZCZWEZCWCXOBSR-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 70.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.42
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111290958) is 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1nncn1-c1ccccc1)N1CCN(c2cccc(OC)c2)CC1.I.

What is the InChIKey of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is ZCZWEZCWCXOBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O.HI/c1-23-22(24-16-21-26-25-17-29(21)18-7-4-3-5-8-18)28-13-11-27(12-14-28)19-9-6-10-20(15-19)30-2;/h3-10,15,17H,11-14,16H2,1-2H3,(H,23,24);1H.

What are the key properties of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide?

4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 533.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111290958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).