2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

C25H34IN5O2 — CID 111218764

About 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 111218764) has the molecular formula C25H34IN5O2 and a molecular weight of 563.48 g/mol. Its IUPAC name is 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• PubChem CID: 111218764
• Molecular Formula: C25H34IN5O2
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.18
• IUPAC Name: 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(OCC(N)=O)cc1)N1CCN(C/C=C/c2ccccc2)CC1.I
• InChI: InChI=1S/C25H33N5O2.HI/c1-27-25(28-14-13-22-9-11-23(12-10-22)32-20-24(26)31)30-18-16-29(17-19-30)15-5-8-21-6-3-2-4-7-21;/h2-12H,13-20H2,1H3,(H2,26,31)(H,27,28);1H/b8-5+
• InChIKey: PQHHQOSFVZZZQK-HAAWTFQLSA-N
• XLogP: 2.62
• TPSA: 83.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The IUPAC name of 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 111218764) is 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide.

What is the SMILES notation for 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The canonical SMILES for 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCCc1ccc(OCC(N)=O)cc1)N1CCN(C/C=C/c2ccccc2)CC1.I.

What is the InChIKey of 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

The InChIKey is PQHHQOSFVZZZQK-HAAWTFQLSA-N. The full InChI is InChI=1S/C25H33N5O2.HI/c1-27-25(28-14-13-22-9-11-23(12-10-22)32-20-24(26)31)30-18-16-29(17-19-30)15-5-8-21-6-3-2-4-7-21;/h2-12H,13-20H2,1H3,(H2,26,31)(H,27,28);1H/b8-5+;.

What are the key properties of 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide?

2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[N-methyl-C-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]carbonimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111218764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).