tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate

C16H31F3N4O2 — CID 109474615

IUPACtert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCCN/C(=N\CC(C)CN(C)C(=O)OC(C)(C)C)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4O2/c1-7-20-13(21-9-8-16(17,18)19)22-10-12(2)11-23(6)14(24)25-15(3,4)5/h12H,7-11H2,1-6H3,(H2,20,21,22)
InChIKeyLYOGNNYANGONRM-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.00
Rot. Bonds7

About tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 109474615) has the molecular formula C16H31F3N4O2 and a molecular weight of 368.44 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
PubChem CID109474615
Molecular FormulaC16H31F3N4O2
Molecular Weight368.44 g/mol
Exact Mass368.24
IUPAC Nametert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate
SMILESCCN/C(=N\CC(C)CN(C)C(=O)OC(C)(C)C)NCCC(F)(F)F
InChIInChI=1S/C16H31F3N4O2/c1-7-20-13(21-9-8-16(17,18)19)22-10-12(2)11-23(6)14(24)25-15(3,4)5/h12H,7-11H2,1-6H3,(H2,20,21,22)
InChIKeyLYOGNNYANGONRM-UHFFFAOYSA-N
XLogP3.00
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.00
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

1,3-Bis[3-(tert-butoxycarbonylamino)propyl]-2-(trifluoroacetyl)guanidine
CID 11213542
tert-butyl (NE)-N-[amino-(2-methylpropylcarbamoylamino)methylidene]carbamate
CID 11694555
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412372
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412373
tert-butyl N-[1-[[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412449
tert-butyl N-[1-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]-methylamino]-4-methylpentan-3-yl]carbamate
CID 109412567
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]pentan-3-yl]carbamate;hydroiodide
CID 109412902
tert-butyl N-[4-methyl-1-[methyl-[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]pentan-3-yl]carbamate
CID 109412903
tert-butyl 3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465703
tert-butyl 3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465704
tert-butyl 3-[[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109467348
tert-butyl N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109471602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate (CID 109474615) is tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate is CCN/C(=N\CC(C)CN(C)C(=O)OC(C)(C)C)NCCC(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is LYOGNNYANGONRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O2/c1-7-20-13(21-9-8-16(17,18)19)22-10-12(2)11-23(6)14(24)25-15(3,4)5/h12H,7-11H2,1-6H3,(H2,20,21,22).
What are the key properties of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 368.44 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 109474615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).