N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide

C21H31IN6O2 — CID 109436368

About N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 109436368) has the molecular formula C21H31IN6O2 and a molecular weight of 526.42 g/mol. Its IUPAC name is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109436368
• Molecular Formula: C21H31IN6O2
• Molecular Weight: 526.42 g/mol
• Exact Mass: 526.16
• IUPAC Name: N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCCOCCc1ccccc1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H30N6O2.HI/c1-22-21(23-10-6-13-29-14-9-18-7-4-3-5-8-18)26-11-12-27(20(28)17-26)19-15-24-25(2)16-19;/h3-5,7-8,15-16H,6,9-14,17H2,1-2H3,(H,22,23);1H
• InChIKey: LKDNZYNKOYXIMH-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.42
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide (CID 109436368) is N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOCCc1ccccc1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is LKDNZYNKOYXIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2.HI/c1-22-21(23-10-6-13-29-14-9-18-7-4-3-5-8-18)26-11-12-27(20(28)17-26)19-15-24-25(2)16-19;/h3-5,7-8,15-16H,6,9-14,17H2,1-2H3,(H,22,23);1H.

What are the key properties of N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide?

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.42 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).