N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

C21H32FIN4O — CID 111209649

About N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide

N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (PubChem CID 111209649) has the molecular formula C21H32FIN4O and a molecular weight of 502.42 g/mol. Its IUPAC name is N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
• PubChem CID: 111209649
• Molecular Formula: C21H32FIN4O
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.16
• IUPAC Name: N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CCC1=CCCCC1)NCCNC(=O)Cc1ccc(F)cc1.I
• InChI: InChI=1S/C21H31FN4O.HI/c1-2-23-21(25-13-12-17-6-4-3-5-7-17)26-15-14-24-20(27)16-18-8-10-19(22)11-9-18;/h6,8-11H,2-5,7,12-16H2,1H3,(H,24,27)(H2,23,25,26);1H
• InChIKey: DATLDUSAIONUKL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 65.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?

The IUPAC name of N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide (CID 111209649) is N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?

The canonical SMILES for N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CCC1=CCCCC1)NCCNC(=O)Cc1ccc(F)cc1.I.

What is the InChIKey of N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?

The InChIKey is DATLDUSAIONUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O.HI/c1-2-23-21(25-13-12-17-6-4-3-5-7-17)26-15-14-24-20(27)16-18-8-10-19(22)11-9-18;/h6,8-11H,2-5,7,12-16H2,1H3,(H,24,27)(H2,23,25,26);1H.

What are the key properties of N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide?

N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111209649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).