tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide

C18H35F3IN5O2 — CID 109471924

About tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide

tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide (PubChem CID 109471924) has the molecular formula C18H35F3IN5O2 and a molecular weight of 537.41 g/mol. Its IUPAC name is tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
• PubChem CID: 109471924
• Molecular Formula: C18H35F3IN5O2
• Molecular Weight: 537.41 g/mol
• Exact Mass: 537.18
• IUPAC Name: tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCC(F)(F)F.I
• InChI: InChI=1S/C18H34F3N5O2.HI/c1-5-22-15(24-9-7-18(19,20)21)23-8-6-10-25-11-13-26(14-12-25)16(27)28-17(2,3)4;/h5-14H2,1-4H3,(H2,22,23,24);1H
• InChIKey: LSQQEIUYHHYXQE-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.41
LogP ≤ 5	3.05
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 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?

The IUPAC name of tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide (CID 109471924) is tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide.

What is the SMILES notation for tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?

The canonical SMILES for tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide is CCN/C(=N\CCCN1CCN(C(=O)OC(C)(C)C)CC1)NCCC(F)(F)F.I.

What is the InChIKey of tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?

The InChIKey is LSQQEIUYHHYXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O2.HI/c1-5-22-15(24-9-7-18(19,20)21)23-8-6-10-25-11-13-26(14-12-25)16(27)28-17(2,3)4;/h5-14H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide?

tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide has a molecular weight of 537.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109471924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).