3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

C19H26IN7O2 — CID 109435800

About 3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide

3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (PubChem CID 109435800) has the molecular formula C19H26IN7O2 and a molecular weight of 511.37 g/mol. Its IUPAC name is 3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
• PubChem CID: 109435800
• Molecular Formula: C19H26IN7O2
• Molecular Weight: 511.37 g/mol
• Exact Mass: 511.12
• IUPAC Name: 3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I
• InChI: InChI=1S/C19H25N7O2.HI/c1-3-21-19(22-10-14-5-4-6-15(9-14)18(20)28)25-7-8-26(17(27)13-25)16-11-23-24(2)12-16;/h4-6,9,11-12H,3,7-8,10,13H2,1-2H3,(H2,20,28)(H,21,22);1H
• InChIKey: BUXSIEBTGNOFCC-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 108.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
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 3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide?

The IUPAC name of 3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide (CID 109435800) is 3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide.

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

The canonical SMILES for 3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(N)=O)c1)N1CCN(c2cnn(C)c2)C(=O)C1.I.

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

The InChIKey is BUXSIEBTGNOFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2.HI/c1-3-21-19(22-10-14-5-4-6-15(9-14)18(20)28)25-7-8-26(17(27)13-25)16-11-23-24(2)12-16;/h4-6,9,11-12H,3,7-8,10,13H2,1-2H3,(H2,20,28)(H,21,22);1H.

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

3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide has a molecular weight of 511.37 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 109435800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).