N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

C20H36IN7O2 — CID 109436526

About N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (PubChem CID 109436526) has the molecular formula C20H36IN7O2 and a molecular weight of 533.46 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109436526
• Molecular Formula: C20H36IN7O2
• Molecular Weight: 533.46 g/mol
• Exact Mass: 533.20
• IUPAC Name: N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CCOC)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C20H35N7O2.HI/c1-4-21-20(22-13-17-5-7-25(8-6-17)11-12-29-3)26-9-10-27(19(28)16-26)18-14-23-24(2)15-18;/h14-15,17H,4-13,16H2,1-3H3,(H,21,22);1H
• InChIKey: YTTVUOYPILIFEZ-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 78.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide (CID 109436526) is N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1CCN(CCOC)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is YTTVUOYPILIFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N7O2.HI/c1-4-21-20(22-13-17-5-7-25(8-6-17)11-12-29-3)26-9-10-27(19(28)16-26)18-14-23-24(2)15-18;/h14-15,17H,4-13,16H2,1-3H3,(H,21,22);1H.

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

N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide has a molecular weight of 533.46 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109436526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).