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

C21H31IN6O2 — CID 109435138

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

N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109435138) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109435138
• Molecular Formula: C21H31IN6O2
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC(C)Oc1ccc(C)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H30N6O2.HI/c1-5-22-21(23-12-17(3)29-19-8-6-16(2)7-9-19)26-10-11-27(20(28)15-26)18-13-24-25(4)14-18;/h6-9,13-14,17H,5,10-12,15H2,1-4H3,(H,22,23);1H
• InChIKey: HUBBLACIXFIMDN-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	2.43
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-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109435138) is N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)Oc1ccc(C)cc1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is HUBBLACIXFIMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-5-22-21(23-12-17(3)29-19-8-6-16(2)7-9-19)26-10-11-27(20(28)15-26)18-13-24-25(4)14-18;/h6-9,13-14,17H,5,10-12,15H2,1-4H3,(H,22,23);1H.

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

N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109435138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).