4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide

C23H36IN7 — CID 110959978

About 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide

4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 110959978) has the molecular formula C23H36IN7 and a molecular weight of 537.49 g/mol. Its IUPAC name is 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 110959978
• Molecular Formula: C23H36IN7
• Molecular Weight: 537.49 g/mol
• Exact Mass: 537.21
• IUPAC Name: 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCCCc1nnc2n1CCCCC2)N1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C23H35N7.HI/c1-24-23(29-17-15-28(16-18-29)19-20-9-4-2-5-10-20)25-13-8-12-22-27-26-21-11-6-3-7-14-30(21)22;/h2,4-5,9-10H,3,6-8,11-19H2,1H3,(H,24,25);1H
• InChIKey: JTRWSXFHUROGRD-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.49
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 110959978) is 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(/NCCCc1nnc2n1CCCCC2)N1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

The InChIKey is JTRWSXFHUROGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N7.HI/c1-24-23(29-17-15-28(16-18-29)19-20-9-4-2-5-10-20)25-13-8-12-22-27-26-21-11-6-3-7-14-30(21)22;/h2,4-5,9-10H,3,6-8,11-19H2,1H3,(H,24,25);1H.

What are the key properties of 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide?

4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N'-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110959978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).