4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide

C23H33IN6 — CID 109414368

About 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide

4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide (PubChem CID 109414368) has the molecular formula C23H33IN6 and a molecular weight of 520.46 g/mol. Its IUPAC name is 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
• PubChem CID: 109414368
• Molecular Formula: C23H33IN6
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.18
• IUPAC Name: 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2n1CCCCC2)N1CCC(=Cc2ccccc2)CC1.I
• InChI: InChI=1S/C23H32N6.HI/c1-2-24-23(25-18-22-27-26-21-11-7-4-8-14-29(21)22)28-15-12-20(13-16-28)17-19-9-5-3-6-10-19;/h3,5-6,9-10,17H,2,4,7-8,11-16,18H2,1H3,(H,24,25);1H
• InChIKey: MXBPZAHHDHHZIH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide (CID 109414368) is 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nnc2n1CCCCC2)N1CCC(=Cc2ccccc2)CC1.I.

What is the InChIKey of 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide?

The InChIKey is MXBPZAHHDHHZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6.HI/c1-2-24-23(25-18-22-27-26-21-11-7-4-8-14-29(21)22)28-15-12-20(13-16-28)17-19-9-5-3-6-10-19;/h3,5-6,9-10,17H,2,4,7-8,11-16,18H2,1H3,(H,24,25);1H.

What are the key properties of 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide?

4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109414368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).