N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide

C22H32IN7O2 — CID 109435260

About N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide (PubChem CID 109435260) has the molecular formula C22H32IN7O2 and a molecular weight of 553.45 g/mol. Its IUPAC name is N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide
• PubChem CID: 109435260
• Molecular Formula: C22H32IN7O2
• Molecular Weight: 553.45 g/mol
• Exact Mass: 553.17
• IUPAC Name: N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)N(C)Cc1ccccc1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C22H31N7O2.HI/c1-4-23-22(24-11-10-20(30)26(2)15-18-8-6-5-7-9-18)28-12-13-29(21(31)17-28)19-14-25-27(3)16-19;/h5-9,14,16H,4,10-13,15,17H2,1-3H3,(H,23,24);1H
• InChIKey: SIXJMAZNVCHBDB-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 86.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	1.70
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-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide?

The IUPAC name of N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide (CID 109435260) is N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide.

What is the SMILES notation for N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide?

The canonical SMILES for N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(C)Cc1ccccc1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

What is the InChIKey of N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide?

The InChIKey is SIXJMAZNVCHBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2.HI/c1-4-23-22(24-11-10-20(30)26(2)15-18-8-6-5-7-9-18)28-12-13-29(21(31)17-28)19-14-25-27(3)16-19;/h5-9,14,16H,4,10-13,15,17H2,1-3H3,(H,23,24);1H.

What are the key properties of N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide?

N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 109435260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).