tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide

C20H33F3IN5O2 — CID 109474940

About tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide

tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide (PubChem CID 109474940) has the molecular formula C20H33F3IN5O2 and a molecular weight of 559.42 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
• PubChem CID: 109474940
• Molecular Formula: C20H33F3IN5O2
• Molecular Weight: 559.42 g/mol
• Exact Mass: 559.16
• IUPAC Name: tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide
• SMILES: CCN/C(=N\CCCN(Cc1cccnc1)C(=O)OC(C)(C)C)NCCC(F)(F)F.I
• InChI: InChI=1S/C20H32F3N5O2.HI/c1-5-25-17(27-12-9-20(21,22)23)26-11-7-13-28(18(29)30-19(2,3)4)15-16-8-6-10-24-14-16;/h6,8,10,14H,5,7,9,11-13,15H2,1-4H3,(H2,25,26,27);1H
• InChIKey: XXNBGOUOKWPQEB-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.42
LogP ≤ 5	4.33
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 tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide (CID 109474940) is tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide is CCN/C(=N\CCCN(Cc1cccnc1)C(=O)OC(C)(C)C)NCCC(F)(F)F.I.

What is the InChIKey of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide?

The InChIKey is XXNBGOUOKWPQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5O2.HI/c1-5-25-17(27-12-9-20(21,22)23)26-11-7-13-28(18(29)30-19(2,3)4)15-16-8-6-10-24-14-16;/h6,8,10,14H,5,7,9,11-13,15H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide?

tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide has a molecular weight of 559.42 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]-N-(pyridin-3-ylmethyl)carbamate;hydroiodide is sourced from PubChem (CID 109474940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).