N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C21H32IN7O2 — CID 109436632

About N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109436632) has the molecular formula C21H32IN7O2 and a molecular weight of 541.44 g/mol. Its IUPAC name is N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109436632
• Molecular Formula: C21H32IN7O2
• Molecular Weight: 541.44 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCCn1c(C)cccc1=O)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C21H31N7O2.HI/c1-4-22-21(23-10-5-6-11-27-17(2)8-7-9-19(27)29)26-12-13-28(20(30)16-26)18-14-24-25(3)15-18;/h7-9,14-15H,4-6,10-13,16H2,1-3H3,(H,22,23);1H
• InChIKey: CRNLABJRPSCRQE-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 87.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109436632) is N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCCn1c(C)cccc1=O)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The InChIKey is CRNLABJRPSCRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2.HI/c1-4-22-21(23-10-5-6-11-27-17(2)8-7-9-19(27)29)26-12-13-28(20(30)16-26)18-14-24-25(3)15-18;/h7-9,14-15H,4-6,10-13,16H2,1-3H3,(H,22,23);1H.

What are the key properties of N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 541.44 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).