N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C24H36IN7 — CID 111221006

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111221006) has the molecular formula C24H36IN7 and a molecular weight of 549.51 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111221006
• Molecular Formula: C24H36IN7
• Molecular Weight: 549.51 g/mol
• Exact Mass: 549.21
• IUPAC Name: N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCN1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccn2)CC1.I
• InChI: InChI=1S/C24H35N7.HI/c1-25-24(31-19-17-30(18-20-31)23-9-5-6-10-26-23)27-11-12-28-13-15-29(16-14-28)21-22-7-3-2-4-8-22;/h2-10H,11-21H2,1H3,(H,25,27);1H
• InChIKey: MHPDUYPJUSJFRF-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 50.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111221006) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCN1CCN(Cc2ccccc2)CC1)N1CCN(c2ccccn2)CC1.I.

What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is MHPDUYPJUSJFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7.HI/c1-25-24(31-19-17-30(18-20-31)23-9-5-6-10-26-23)27-11-12-28-13-15-29(16-14-28)21-22-7-3-2-4-8-22;/h2-10H,11-21H2,1H3,(H,25,27);1H.

What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 549.51 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111221006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).