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

C19H29IN6O2 — CID 111655511

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

3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111655511) has the molecular formula C19H29IN6O2 and a molecular weight of 500.39 g/mol. Its IUPAC name is 3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
• PubChem CID: 111655511
• Molecular Formula: C19H29IN6O2
• Molecular Weight: 500.39 g/mol
• Exact Mass: 500.14
• IUPAC Name: 3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCC(C)(O)c1cnn(C)c1.I
• InChI: InChI=1S/C19H28N6O2.HI/c1-5-21-18(23-13-19(2,27)16-11-24-25(4)12-16)22-10-14-7-6-8-15(9-14)17(26)20-3;/h6-9,11-12,27H,5,10,13H2,1-4H3,(H,20,26)(H2,21,22,23);1H
• InChIKey: DHVLRBOPYKTPCE-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 103.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	4
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-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?

The IUPAC name of 3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111655511) is 3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

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

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

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

The InChIKey is DHVLRBOPYKTPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2.HI/c1-5-21-18(23-13-19(2,27)16-11-24-25(4)12-16)22-10-14-7-6-8-15(9-14)17(26)20-3;/h6-9,11-12,27H,5,10,13H2,1-4H3,(H,20,26)(H2,21,22,23);1H.

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

3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 500.39 g/mol, XLogP of 1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[ethylamino-[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111655511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).