4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide

C20H31ClIN7O — CID 111541617

About 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide

4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111541617) has the molecular formula C20H31ClIN7O and a molecular weight of 547.87 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111541617
• Molecular Formula: C20H31ClIN7O
• Molecular Weight: 547.87 g/mol
• Exact Mass: 547.13
• IUPAC Name: 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: COCCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2cc(Cl)ccc2C)CC1.I
• InChI: InChI=1S/C20H30ClN7O.HI/c1-15-5-6-17(21)13-18(15)27-8-10-28(11-9-27)20(22-7-12-29-4)23-14-19-25-24-16(2)26(19)3;/h5-6,13H,7-12,14H2,1-4H3,(H,22,23);1H
• InChIKey: GUWCOHWWQZKAQE-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 70.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.87
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
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 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide (CID 111541617) is 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide is COCCN/C(=N\Cc1nnc(C)n1C)N1CCN(c2cc(Cl)ccc2C)CC1.I.

What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is GUWCOHWWQZKAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN7O.HI/c1-15-5-6-17(21)13-18(15)27-8-10-28(11-9-27)20(22-7-12-29-4)23-14-19-25-24-16(2)26(19)3;/h5-6,13H,7-12,14H2,1-4H3,(H,22,23);1H.

What are the key properties of 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide?

4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 547.87 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-chloro-2-methylphenyl)-N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(2-methoxyethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111541617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).