2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H34FIN4O3 — CID 111968988

About 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111968988) has the molecular formula C20H34FIN4O3 and a molecular weight of 524.42 g/mol. Its IUPAC name is 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111968988
• Molecular Formula: C20H34FIN4O3
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.17
• IUPAC Name: 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOCCCN/C(=N\CC(=O)N(C)C)NCC(CC)Oc1ccccc1F.I
• InChI: InChI=1S/C20H33FN4O3.HI/c1-5-16(28-18-11-8-7-10-17(18)21)14-23-20(22-12-9-13-27-6-2)24-15-19(26)25(3)4;/h7-8,10-11,16H,5-6,9,12-15H2,1-4H3,(H2,22,23,24);1H
• InChIKey: OTVITSRISDLBOV-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111968988) is 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)NCC(CC)Oc1ccccc1F.I.

What is the InChIKey of 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is OTVITSRISDLBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O3.HI/c1-5-16(28-18-11-8-7-10-17(18)21)14-23-20(22-12-9-13-27-6-2)24-15-19(26)25(3)4;/h7-8,10-11,16H,5-6,9,12-15H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 524.42 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-ethoxypropylamino)-[2-(2-fluorophenoxy)butylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111968988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).