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

C20H33F3IN5O — CID 111691783

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

2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (PubChem CID 111691783) has the molecular formula C20H33F3IN5O and a molecular weight of 543.42 g/mol. Its IUPAC name is 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
• PubChem CID: 111691783
• Molecular Formula: C20H33F3IN5O
• Molecular Weight: 543.42 g/mol
• Exact Mass: 543.17
• IUPAC Name: 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)Nc1ccc(F)c(F)c1F)NCCCN(C(C)C)C(C)C.I
• InChI: InChI=1S/C20H32F3N5O.HI/c1-6-24-20(25-10-7-11-28(13(2)3)14(4)5)26-12-17(29)27-16-9-8-15(21)18(22)19(16)23;/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,27,29)(H2,24,25,26);1H
• InChIKey: XYGWRWHHWRFGLK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.42
LogP ≤ 5	3.72
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': '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-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide?

The IUPAC name of 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide (CID 111691783) is 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide.

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

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

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

The InChIKey is XYGWRWHHWRFGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5O.HI/c1-6-24-20(25-10-7-11-28(13(2)3)14(4)5)26-12-17(29)27-16-9-8-15(21)18(22)19(16)23;/h8-9,13-14H,6-7,10-12H2,1-5H3,(H,27,29)(H2,24,25,26);1H.

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

2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide has a molecular weight of 543.42 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-[di(propan-2-yl)amino]propylamino]-(ethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111691783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).