2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

C22H41IN8O2 — CID 111412133

About 2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide

2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (PubChem CID 111412133) has the molecular formula C22H41IN8O2 and a molecular weight of 576.53 g/mol. Its IUPAC name is 2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
• PubChem CID: 111412133
• Molecular Formula: C22H41IN8O2
• Molecular Weight: 576.53 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCN(CC(=O)NCCOC)CC1.I
• InChI: InChI=1S/C22H40N8O2.HI/c1-3-23-22(29-15-13-28(14-16-29)18-21(31)24-11-17-32-2)25-10-7-9-20-27-26-19-8-5-4-6-12-30(19)20;/h3-18H2,1-2H3,(H,23,25)(H,24,31);1H
• InChIKey: FQWFNZOXAOIUOJ-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 99.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide?

The IUPAC name of 2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide (CID 111412133) is 2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide.

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

The canonical SMILES for 2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCN(CC(=O)NCCOC)CC1.I.

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

The InChIKey is FQWFNZOXAOIUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N8O2.HI/c1-3-23-22(29-15-13-28(14-16-29)18-21(31)24-11-17-32-2)25-10-7-9-20-27-26-19-8-5-4-6-12-30(19)20;/h3-18H2,1-2H3,(H,23,25)(H,24,31);1H.

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

2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide has a molecular weight of 576.53 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[N-ethyl-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]carbamimidoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide;hydroiodide is sourced from PubChem (CID 111412133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).