N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C21H30FIN6O2 — CID 109432874

About N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109432874) has the molecular formula C21H30FIN6O2 and a molecular weight of 544.41 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109432874
• Molecular Formula: C21H30FIN6O2
• Molecular Weight: 544.41 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(CC)Oc1ccccc1F)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H29FN6O2.HI/c1-4-17(30-19-9-7-6-8-18(19)22)13-24-21(23-5-2)27-10-11-28(20(29)15-27)16-12-25-26(3)14-16;/h6-9,12,14,17H,4-5,10-11,13,15H2,1-3H3,(H,23,24);1H
• InChIKey: PECUOESJGFRJHX-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.41
LogP ≤ 5	2.65
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-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109432874) is N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(CC)Oc1ccccc1F)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is PECUOESJGFRJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O2.HI/c1-4-17(30-19-9-7-6-8-18(19)22)13-24-21(23-5-2)27-10-11-28(20(29)15-27)16-12-25-26(3)14-16;/h6-9,12,14,17H,4-5,10-11,13,15H2,1-3H3,(H,23,24);1H.

What are the key properties of N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 544.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(2-fluorophenoxy)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109432874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).