ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

C18H35F3IN5O2 — CID 111916247

About ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 111916247) has the molecular formula C18H35F3IN5O2 and a molecular weight of 537.41 g/mol. Its IUPAC name is ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

• Compound Name: ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
• PubChem CID: 111916247
• Molecular Formula: C18H35F3IN5O2
• Molecular Weight: 537.41 g/mol
• Exact Mass: 537.18
• IUPAC Name: ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
• SMILES: CCN/C(=N\CC(CC(C)C)NC(=O)OCC)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C18H34F3N5O2.HI/c1-5-22-16(24-14-7-8-26(11-14)12-18(19,20)21)23-10-15(9-13(3)4)25-17(27)28-6-2;/h13-15H,5-12H2,1-4H3,(H,25,27)(H2,22,23,24);1H
• InChIKey: WPTXFJNWHLKAPJ-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	3
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 ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?

The IUPAC name of ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 111916247) is ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

What is the SMILES notation for ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?

The canonical SMILES for ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCN/C(=N\CC(CC(C)C)NC(=O)OCC)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?

The InChIKey is WPTXFJNWHLKAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O2.HI/c1-5-22-16(24-14-7-8-26(11-14)12-18(19,20)21)23-10-15(9-13(3)4)25-17(27)28-6-2;/h13-15H,5-12H2,1-4H3,(H,25,27)(H2,22,23,24);1H.

What are the key properties of ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?

ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 537.41 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[1-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 111916247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).