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

C26H40IN7 — CID 111218514

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

N-ethyl-4-[(E)-3-phenylprop-2-enyl]-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 111218514) has the molecular formula C26H40IN7 and a molecular weight of 577.56 g/mol. Its IUPAC name is N-ethyl-4-[(E)-3-phenylprop-2-enyl]-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: N-ethyl-4-[(E)-3-phenylprop-2-enyl]-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: 111218514
• Molecular Formula: C26H40IN7
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.24
• IUPAC Name: N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCN(C/C=C/c2ccccc2)CC1.I
• InChI: InChI=1S/C26H39N7.HI/c1-2-27-26(28-16-9-15-25-30-29-24-14-7-4-8-18-33(24)25)32-21-19-31(20-22-32)17-10-13-23-11-5-3-6-12-23;/h3,5-6,10-13H,2,4,7-9,14-22H2,1H3,(H,27,28);1H/b13-10+
• InChIKey: VOPBMFZEFZSTQO-RSGUCCNWSA-N
• XLogP: 3.85
• TPSA: 61.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	3.85
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 N-ethyl-4-[(E)-3-phenylprop-2-enyl]-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 N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide (CID 111218514) is N-ethyl-4-[(E)-3-phenylprop-2-enyl]-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 N-ethyl-4-[(E)-3-phenylprop-2-enyl]-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 N-ethyl-4-[(E)-3-phenylprop-2-enyl]-N'-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1nnc2n1CCCCC2)N1CCN(C/C=C/c2ccccc2)CC1.I.

What is the InChIKey of N-ethyl-4-[(E)-3-phenylprop-2-enyl]-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 VOPBMFZEFZSTQO-RSGUCCNWSA-N. The full InChI is InChI=1S/C26H39N7.HI/c1-2-27-26(28-16-9-15-25-30-29-24-14-7-4-8-18-33(24)25)32-21-19-31(20-22-32)17-10-13-23-11-5-3-6-12-23;/h3,5-6,10-13H,2,4,7-9,14-22H2,1H3,(H,27,28);1H/b13-10+;.

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

N-ethyl-4-[(E)-3-phenylprop-2-enyl]-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 577.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-4-[(E)-3-phenylprop-2-enyl]-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 111218514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).