tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide

C17H35F3IN5O2 — CID 111887186

About tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide

tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide (PubChem CID 111887186) has the molecular formula C17H35F3IN5O2 and a molecular weight of 525.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide
• PubChem CID: 111887186
• Molecular Formula: C17H35F3IN5O2
• Molecular Weight: 525.40 g/mol
• Exact Mass: 525.18
• IUPAC Name: tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCCN(C)CC(F)(F)F.I
• InChI: InChI=1S/C17H34F3N5O2.HI/c1-6-21-14(23-11-8-12-25(5)13-17(18,19)20)22-9-7-10-24-15(26)27-16(2,3)4;/h6-13H2,1-5H3,(H,24,26)(H2,21,22,23);1H
• InChIKey: WHJLCTQTDIEALJ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.40
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
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-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide?

The IUPAC name of tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide (CID 111887186) is tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide is CCN/C(=N\CCCNC(=O)OC(C)(C)C)NCCCN(C)CC(F)(F)F.I.

What is the InChIKey of tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide?

The InChIKey is WHJLCTQTDIEALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34F3N5O2.HI/c1-6-21-14(23-11-8-12-25(5)13-17(18,19)20)22-9-7-10-24-15(26)27-16(2,3)4;/h6-13H2,1-5H3,(H,24,26)(H2,21,22,23);1H.

What are the key properties of tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide?

tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide has a molecular weight of 525.40 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[ethylamino-[3-[methyl(2,2,2-trifluoroethyl)amino]propylamino]methylidene]amino]propyl]carbamate;hydroiodide is sourced from PubChem (CID 111887186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).