N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide

C21H34FIN4O2 — CID 109476891

About N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide

N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide (PubChem CID 109476891) has the molecular formula C21H34FIN4O2 and a molecular weight of 520.43 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide
• PubChem CID: 109476891
• Molecular Formula: C21H34FIN4O2
• Molecular Weight: 520.43 g/mol
• Exact Mass: 520.17
• IUPAC Name: N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide
• SMILES: CCN/C(=N\CC1(CCO)CCCCC1)NCCNC(=O)c1ccccc1F.I
• InChI: InChI=1S/C21H33FN4O2.HI/c1-2-23-20(26-16-21(12-15-27)10-6-3-7-11-21)25-14-13-24-19(28)17-8-4-5-9-18(17)22;/h4-5,8-9,27H,2-3,6-7,10-16H2,1H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: QQFVEIIXFPLWIB-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

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-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide (CID 109476891) is N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide is CCN/C(=N\CC1(CCO)CCCCC1)NCCNC(=O)c1ccccc1F.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide?

The InChIKey is QQFVEIIXFPLWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O2.HI/c1-2-23-20(26-16-21(12-15-27)10-6-3-7-11-21)25-14-13-24-19(28)17-8-4-5-9-18(17)22;/h4-5,8-9,27H,2-3,6-7,10-16H2,1H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide?

N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide has a molecular weight of 520.43 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide is sourced from PubChem (CID 109476891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).