N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

C22H31IN8O2 — CID 111655665

About N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide

N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (PubChem CID 111655665) has the molecular formula C22H31IN8O2 and a molecular weight of 566.45 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
• PubChem CID: 111655665
• Molecular Formula: C22H31IN8O2
• Molecular Weight: 566.45 g/mol
• Exact Mass: 566.16
• IUPAC Name: N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCC(C)(O)c1cnn(C)c1.I
• InChI: InChI=1S/C22H30N8O2.HI/c1-4-23-21(25-16-22(2,32)18-13-27-29(3)14-18)24-12-17-7-5-8-19(11-17)28-20(31)15-30-10-6-9-26-30;/h5-11,13-14,32H,4,12,15-16H2,1-3H3,(H,28,31)(H2,23,24,25);1H
• InChIKey: AUPMUZMHEZUJCA-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 121.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.45
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The IUPAC name of N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide (CID 111655665) is N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide.

What is the SMILES notation for N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The canonical SMILES for N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(=O)Cn2cccn2)c1)NCC(C)(O)c1cnn(C)c1.I.

What is the InChIKey of N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

The InChIKey is AUPMUZMHEZUJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O2.HI/c1-4-23-21(25-16-22(2,32)18-13-27-29(3)14-18)24-12-17-7-5-8-19(11-17)28-20(31)15-30-10-6-9-26-30;/h5-11,13-14,32H,4,12,15-16H2,1-3H3,(H,28,31)(H2,23,24,25);1H.

What are the key properties of N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide?

N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide has a molecular weight of 566.45 g/mol, XLogP of 1.84, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide is sourced from PubChem (CID 111655665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).