tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide

C17H33F3IN5O2 — CID 111916219

About tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide

tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide (PubChem CID 111916219) has the molecular formula C17H33F3IN5O2 and a molecular weight of 523.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
• PubChem CID: 111916219
• Molecular Formula: C17H33F3IN5O2
• Molecular Weight: 523.38 g/mol
• Exact Mass: 523.16
• IUPAC Name: tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
• SMILES: CCN/C(=N\CCN(C)C(=O)OC(C)(C)C)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C17H32F3N5O2.HI/c1-6-21-14(22-8-10-24(5)15(26)27-16(2,3)4)23-13-7-9-25(11-13)12-17(18,19)20;/h13H,6-12H2,1-5H3,(H2,21,22,23);1H
• InChIKey: DVALNJBIIZPYRB-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.38
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?

The IUPAC name of tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide (CID 111916219) is tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide.

What is the SMILES notation for tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?

The canonical SMILES for tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide is CCN/C(=N\CCN(C)C(=O)OC(C)(C)C)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?

The InChIKey is DVALNJBIIZPYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2.HI/c1-6-21-14(22-8-10-24(5)15(26)27-16(2,3)4)23-13-7-9-25(11-13)12-17(18,19)20;/h13H,6-12H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide?

tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide has a molecular weight of 523.38 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide is sourced from PubChem (CID 111916219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).