4-[(4-chlorophenyl)methyl]-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

C23H35ClIN7 — CID 111325635

About 4-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 111325635) has the molecular formula C23H35ClIN7 and a molecular weight of 571.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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: 111325635
• Molecular Formula: C23H35ClIN7
• Molecular Weight: 571.94 g/mol
• Exact Mass: 571.17
• IUPAC Name: 4-[(4-chlorophenyl)methyl]-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(Cc2ccc(Cl)cc2)CC1.I
• InChI: InChI=1S/C23H34ClN7.HI/c1-25-23(26-12-5-7-22-28-27-21-6-3-2-4-13-31(21)22)30-16-14-29(15-17-30)18-19-8-10-20(24)11-9-19;/h8-11H,2-7,12-18H2,1H3,(H,25,26);1H
• InChIKey: COGGGTUTFVEPEQ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.94
LogP ≤ 5	3.60
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-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 111325635) is 4-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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(Cc2ccc(Cl)cc2)CC1.I.

What is the InChIKey of 4-[(4-chlorophenyl)methyl]-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 COGGGTUTFVEPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClN7.HI/c1-25-23(26-12-5-7-22-28-27-21-6-3-2-4-13-31(21)22)30-16-14-29(15-17-30)18-19-8-10-20(24)11-9-19;/h8-11H,2-7,12-18H2,1H3,(H,25,26);1H.

What are the key properties of 4-[(4-chlorophenyl)methyl]-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-[(4-chlorophenyl)methyl]-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 571.94 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)methyl]-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 111325635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).