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

C22H36IN7O — CID 111510529

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

N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111510529) has the molecular formula C22H36IN7O and a molecular weight of 541.48 g/mol. Its IUPAC name is N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111510529
• Molecular Formula: C22H36IN7O
• Molecular Weight: 541.48 g/mol
• Exact Mass: 541.20
• IUPAC Name: N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCCC/N=C(\NCCn1cnnc1CC)N1CCN(c2ccccc2OC)CC1.I
• InChI: InChI=1S/C22H35N7O.HI/c1-4-6-11-23-22(24-12-13-29-18-25-26-21(29)5-2)28-16-14-27(15-17-28)19-9-7-8-10-20(19)30-3;/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24);1H
• InChIKey: MPFVSIPATDGIHT-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 70.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.48
LogP ≤ 5	3.04
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 N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide (CID 111510529) is N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is CCCC/N=C(\NCCn1cnnc1CC)N1CCN(c2ccccc2OC)CC1.I.

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

The InChIKey is MPFVSIPATDGIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7O.HI/c1-4-6-11-23-22(24-12-13-29-18-25-26-21(29)5-2)28-16-14-27(15-17-28)19-9-7-8-10-20(19)30-3;/h7-10,18H,4-6,11-17H2,1-3H3,(H,23,24);1H.

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

N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 541.48 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-butyl-N-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111510529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).