2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

C24H34FIN4O3 — CID 111298194

About 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (PubChem CID 111298194) has the molecular formula C24H34FIN4O3 and a molecular weight of 572.46 g/mol. Its IUPAC name is 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
• PubChem CID: 111298194
• Molecular Formula: C24H34FIN4O3
• Molecular Weight: 572.46 g/mol
• Exact Mass: 572.17
• IUPAC Name: 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
• SMILES: CCOc1ccc(C(C)N/C(=N/C)NCC(Cc2ccc(F)cc2)C(N)=O)cc1OCC.I
• InChI: InChI=1S/C24H33FN4O3.HI/c1-5-31-21-12-9-18(14-22(21)32-6-2)16(3)29-24(27-4)28-15-19(23(26)30)13-17-7-10-20(25)11-8-17;/h7-12,14,16,19H,5-6,13,15H2,1-4H3,(H2,26,30)(H2,27,28,29);1H
• InChIKey: DVJPYXWSSJSUFC-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 97.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.46
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
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-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?

The IUPAC name of 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (CID 111298194) is 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

What is the SMILES notation for 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?

The canonical SMILES for 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCC(Cc2ccc(F)cc2)C(N)=O)cc1OCC.I.

What is the InChIKey of 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?

The InChIKey is DVJPYXWSSJSUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O3.HI/c1-5-31-21-12-9-18(14-22(21)32-6-2)16(3)29-24(27-4)28-15-19(23(26)30)13-17-7-10-20(25)11-8-17;/h7-12,14,16,19H,5-6,13,15H2,1-4H3,(H2,26,30)(H2,27,28,29);1H.

What are the key properties of 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?

2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide has a molecular weight of 572.46 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is sourced from PubChem (CID 111298194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).