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

C22H32IN7O2 — CID 109433678

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

N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 109433678) has the molecular formula C22H32IN7O2 and a molecular weight of 553.45 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
• PubChem CID: 109433678
• Molecular Formula: C22H32IN7O2
• Molecular Weight: 553.45 g/mol
• Exact Mass: 553.17
• IUPAC Name: N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
• SMILES: CCCC(=O)Nc1ccc(C/N=C(\NCC)N2CCN(c3cnn(C)c3)C(=O)C2)cc1.I
• InChI: InChI=1S/C22H31N7O2.HI/c1-4-6-20(30)26-18-9-7-17(8-10-18)13-24-22(23-5-2)28-11-12-29(21(31)16-28)19-14-25-27(3)15-19;/h7-10,14-15H,4-6,11-13,16H2,1-3H3,(H,23,24)(H,26,30);1H
• InChIKey: AKBZZPIKBKSURH-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 94.86 Ų
• H-Bond Donors: 2
• 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	2.59
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 N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?

The IUPAC name of N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 109433678) is N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

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

The canonical SMILES for N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1ccc(C/N=C(\NCC)N2CCN(c3cnn(C)c3)C(=O)C2)cc1.I.

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

The InChIKey is AKBZZPIKBKSURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2.HI/c1-4-6-20(30)26-18-9-7-17(8-10-18)13-24-22(23-5-2)28-11-12-29(21(31)16-28)19-14-25-27(3)15-19;/h7-10,14-15H,4-6,11-13,16H2,1-3H3,(H,23,24)(H,26,30);1H.

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

N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[ethylamino-[4-(1-methylpyrazol-4-yl)-3-oxopiperazin-1-yl]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 109433678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).