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

C21H32IN7O — CID 111632772

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

3-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632772) has the molecular formula C21H32IN7O and a molecular weight of 525.44 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• PubChem CID: 111632772
• Molecular Formula: C21H32IN7O
• Molecular Weight: 525.44 g/mol
• Exact Mass: 525.17
• IUPAC Name: 3-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2n1CCCCC2)NCCc1cccc(C(=O)NC)c1.I
• InChI: InChI=1S/C21H31N7O.HI/c1-3-23-21(24-12-11-16-8-7-9-17(14-16)20(29)22-2)25-15-19-27-26-18-10-5-4-6-13-28(18)19;/h7-9,14H,3-6,10-13,15H2,1-2H3,(H,22,29)(H2,23,24,25);1H
• InChIKey: WBCKHPIDBYLVGH-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 96.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.44
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
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-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632772) is 3-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

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

The canonical SMILES for 3-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1nnc2n1CCCCC2)NCCc1cccc(C(=O)NC)c1.I.

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

The InChIKey is WBCKHPIDBYLVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O.HI/c1-3-23-21(24-12-11-16-8-7-9-17(14-16)20(29)22-2)25-15-19-27-26-18-10-5-4-6-13-28(18)19;/h7-9,14H,3-6,10-13,15H2,1-2H3,(H,22,29)(H2,23,24,25);1H.

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

3-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 525.44 g/mol, XLogP of 2.28, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).