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

C17H31F3N4O2 — CID 109472251

IUPACtert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F
InChIInChI=1S/C17H31F3N4O2/c1-5-21-14(22-9-8-17(18,19)20)23-11-13-7-6-10-24(12-13)15(25)26-16(2,3)4/h13H,5-12H2,1-4H3,(H2,21,22,23)
InChIKeyGYTORQYAPVVAKF-UHFFFAOYSA-N
MW380.46 g/mol
LogP3.14
Rot. Bonds5

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

tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate (PubChem CID 109472251) has the molecular formula C17H31F3N4O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate
PubChem CID109472251
Molecular FormulaC17H31F3N4O2
Molecular Weight380.46 g/mol
Exact Mass380.24
IUPAC Nametert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate
SMILESCCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F
InChIInChI=1S/C17H31F3N4O2/c1-5-21-14(22-9-8-17(18,19)20)23-11-13-7-6-10-24(12-13)15(25)26-16(2,3)4/h13H,5-12H2,1-4H3,(H2,21,22,23)
InChIKeyGYTORQYAPVVAKF-UHFFFAOYSA-N
XLogP3.14
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.14
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
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
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
CID 109379460
tert-butyl N-[2-[[N-[1-(2,2-difluoroethyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109394972
tert-butyl N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-N-propylcarbamate
CID 109394982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate (CID 109472251) is tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate is CCN/C(=N\CC1CCCN(C(=O)OC(C)(C)C)C1)NCCC(F)(F)F.
What is the InChIKey of tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
The InChIKey is GYTORQYAPVVAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2/c1-5-21-14(22-9-8-17(18,19)20)23-11-13-7-6-10-24(12-13)15(25)26-16(2,3)4/h13H,5-12H2,1-4H3,(H2,21,22,23).
What are the key properties of tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 109472251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).