N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

C24H36IN7O — CID 111186095

About N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111186095) has the molecular formula C24H36IN7O and a molecular weight of 565.50 g/mol. Its IUPAC name is N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111186095
• Molecular Formula: C24H36IN7O
• Molecular Weight: 565.50 g/mol
• Exact Mass: 565.20
• IUPAC Name: N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)N1CCN(c2ccccc2O)CC1.I
• InChI: InChI=1S/C24H35N7O.HI/c1-3-25-24(31-17-15-29(16-18-31)21-8-4-5-9-22(21)32)27-19-20-7-6-10-26-23(20)30-13-11-28(2)12-14-30;/h4-10,32H,3,11-19H2,1-2H3,(H,25,27);1H
• InChIKey: YAYCOVKBQSDPSZ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 70.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
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 N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111186095) is N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCN(C)CC1)N1CCN(c2ccccc2O)CC1.I.

What is the InChIKey of N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is YAYCOVKBQSDPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7O.HI/c1-3-25-24(31-17-15-29(16-18-31)21-8-4-5-9-22(21)32)27-19-20-7-6-10-26-23(20)30-13-11-28(2)12-14-30;/h4-10,32H,3,11-19H2,1-2H3,(H,25,27);1H.

What are the key properties of N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 565.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(2-hydroxyphenyl)-N'-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111186095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).