4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C21H32IN7O — CID 111873734

About 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873734) has the molecular formula C21H32IN7O and a molecular weight of 525.44 g/mol. Its IUPAC name is 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 111873734
• Molecular Formula: C21H32IN7O
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.17
• IUPAC Name: 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1nnc2n1CCCCC2.I
• InChI: InChI=1S/C21H31N7O.HI/c1-4-22-21(23-14-16-9-11-17(12-10-16)20(29)27(2)3)24-15-19-26-25-18-8-6-5-7-13-28(18)19;/h9-12H,4-8,13-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: WEHGCBHOZLUKFR-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 87.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	2.58
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 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873734) is 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

What is the SMILES notation for 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The canonical SMILES for 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)NCc1nnc2n1CCCCC2.I.

What is the InChIKey of 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The InChIKey is WEHGCBHOZLUKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O.HI/c1-4-22-21(23-14-16-9-11-17(12-10-16)20(29)27(2)3)24-15-19-26-25-18-8-6-5-7-13-28(18)19;/h9-12H,4-8,13-15H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[ethylamino-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).