N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

C24H35FIN7 — CID 111148180

About N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111148180) has the molecular formula C24H35FIN7 and a molecular weight of 567.50 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111148180
• Molecular Formula: C24H35FIN7
• Molecular Weight: 567.50 g/mol
• Exact Mass: 567.20
• IUPAC Name: N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)N1CCN(c2ccccc2F)CC1.I
• InChI: InChI=1S/C24H34FN7.HI/c1-3-26-24(32-16-14-30(15-17-32)22-7-5-4-6-21(22)25)28-19-20-8-9-23(27-18-20)31-12-10-29(2)11-13-31;/h4-9,18H,3,10-17,19H2,1-2H3,(H,26,28);1H
• InChIKey: NQDDJVBYVYROBI-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 50.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.50
LogP ≤ 5	2.88
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-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide (CID 111148180) is N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)N1CCN(c2ccccc2F)CC1.I.

What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is NQDDJVBYVYROBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN7.HI/c1-3-26-24(32-16-14-30(15-17-32)22-7-5-4-6-21(22)25)28-19-20-8-9-23(27-18-20)31-12-10-29(2)11-13-31;/h4-9,18H,3,10-17,19H2,1-2H3,(H,26,28);1H.

What are the key properties of N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide?

N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 567.50 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-(2-fluorophenyl)-N'-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111148180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).