N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

C23H30FIN4O2 — CID 111556581

About N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111556581) has the molecular formula C23H30FIN4O2 and a molecular weight of 540.42 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
• PubChem CID: 111556581
• Molecular Formula: C23H30FIN4O2
• Molecular Weight: 540.42 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
• SMILES: C=CCOc1ccccc1C/N=C(\NCC)NCCNC(=O)Cc1cccc(F)c1.I
• InChI: InChI=1S/C23H29FN4O2.HI/c1-3-14-30-21-11-6-5-9-19(21)17-28-23(25-4-2)27-13-12-26-22(29)16-18-8-7-10-20(24)15-18;/h3,5-11,15H,1,4,12-14,16-17H2,2H3,(H,26,29)(H2,25,27,28);1H
• InChIKey: MERCHQHAEUCXTL-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.42
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (CID 111556581) is N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCCNC(=O)Cc1cccc(F)c1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The InChIKey is MERCHQHAEUCXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O2.HI/c1-3-14-30-21-11-6-5-9-19(21)17-28-23(25-4-2)27-13-12-26-22(29)16-18-8-7-10-20(24)15-18;/h3,5-11,15H,1,4,12-14,16-17H2,2H3,(H,26,29)(H2,25,27,28);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 540.42 g/mol, XLogP of 3.42, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111556581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).