2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

C20H23F4IN4O2 — CID 111681375

About 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide

2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111681375) has the molecular formula C20H23F4IN4O2 and a molecular weight of 554.33 g/mol. Its IUPAC name is 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
• PubChem CID: 111681375
• Molecular Formula: C20H23F4IN4O2
• Molecular Weight: 554.33 g/mol
• Exact Mass: 554.08
• IUPAC Name: 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCC(C)Oc1cccc(F)c1.I
• InChI: InChI=1S/C20H22F4N4O2.HI/c1-3-25-20(26-10-12(2)30-14-6-4-5-13(21)9-14)27-11-17(29)28-16-8-7-15(22)18(23)19(16)24;/h4-9,12H,3,10-11H2,1-2H3,(H,28,29)(H2,25,26,27);1H
• InChIKey: AZCFSEOTTCPYRR-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.33
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

The IUPAC name of 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111681375) is 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCC(C)Oc1cccc(F)c1.I.

What is the InChIKey of 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

The InChIKey is AZCFSEOTTCPYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4O2.HI/c1-3-25-20(26-10-12(2)30-14-6-4-5-13(21)9-14)27-11-17(29)28-16-8-7-15(22)18(23)19(16)24;/h4-9,12H,3,10-11H2,1-2H3,(H,28,29)(H2,25,26,27);1H.

What are the key properties of 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 554.33 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111681375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).