tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide

C18H34F3IN4O2 — CID 109474672

IUPACtert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C18H33F3N4O2.HI/c1-5-22-15(24-11-9-18(19,20)21)23-10-8-14-7-6-12-25(13-14)16(26)27-17(2,3)4;/h14H,5-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyITKPEUYVFZZEAU-UHFFFAOYSA-N
MW522.39 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 109474672) has the molecular formula C18H34F3IN4O2 and a molecular weight of 522.39 g/mol. Its IUPAC name is tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide
PubChem CID109474672
Molecular FormulaC18H34F3IN4O2
Molecular Weight522.39 g/mol
Exact Mass522.17
IUPAC Nametert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C18H33F3N4O2.HI/c1-5-22-15(24-11-9-18(19,20)21)23-10-8-14-7-6-12-25(13-14)16(26)27-17(2,3)4;/h14H,5-13H2,1-4H3,(H2,22,23,24);1H
InChIKeyITKPEUYVFZZEAU-UHFFFAOYSA-N
XLogP4.15
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

Tert-butyl 4-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 75532958
tert-butyl 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109376706
tert-butyl 4-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109376707
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109377324
Tert-butyl 3-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109377325
ethyl N-[4-methyl-1-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 109377550
tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate;hydroiodide
CID 109378144
tert-butyl 3-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]piperidine-1-carboxylate
CID 109378145
tert-butyl 3-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109378288
tert-butyl 3-[[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]methyl]piperidine-1-carboxylate
CID 109378289
Tert-butyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109379459
Tert-butyl 4-[[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]methyl]piperidine-1-carboxylate
CID 109379460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide (CID 109474672) is tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide is CCN/C(=N\CCC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F.I.
What is the InChIKey of tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ITKPEUYVFZZEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O2.HI/c1-5-22-15(24-11-9-18(19,20)21)23-10-8-14-7-6-12-25(13-14)16(26)27-17(2,3)4;/h14H,5-13H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 522.39 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109474672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).