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

C18H33F3N4O2 — CID 109474673

IUPACtert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CCC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F
InChIInChI=1S/C18H33F3N4O2/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)
InChIKeyQXNJBURFOLFVCL-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.53
Rot. Bonds6

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

tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate (PubChem CID 109474673) has the molecular formula C18H33F3N4O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
PubChem CID109474673
Molecular FormulaC18H33F3N4O2
Molecular Weight394.48 g/mol
Exact Mass394.26
IUPAC Nametert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CCC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F
InChIInChI=1S/C18H33F3N4O2/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)
InChIKeyQXNJBURFOLFVCL-UHFFFAOYSA-N
XLogP3.53
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.53
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'}

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Related Compounds

Tert-butyl 4-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 75532958
tert-butyl N-[(3R)-4-methyl-1-[[[[(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]-piperidin-1-ylmethylidene]amino]pentan-3-yl]carbamate
CID 139254959
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
CID 109377551
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate (CID 109474673) is tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate is CCN/C(=N\CCC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F.
What is the InChIKey of tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is QXNJBURFOLFVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O2/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).
What are the key properties of tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 3.53, 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 is sourced from PubChem (CID 109474673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).