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

C16H32F3IN4O2 — CID 109474614

IUPACtert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCCN/C(=N\CC(C)CN(C)C(=O)OC(C)(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C16H31F3N4O2.HI/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);1H
InChIKeyISOJZPIGTAWBFZ-UHFFFAOYSA-N
MW496.36 g/mol
LogP3.61
Rot. Bonds7

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

tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (PubChem CID 109474614) has the molecular formula C16H32F3IN4O2 and a molecular weight of 496.36 g/mol. Its IUPAC name is tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
PubChem CID109474614
Molecular FormulaC16H32F3IN4O2
Molecular Weight496.36 g/mol
Exact Mass496.15
IUPAC Nametert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide
SMILESCCN/C(=N\CC(C)CN(C)C(=O)OC(C)(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C16H31F3N4O2.HI/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);1H
InChIKeyISOJZPIGTAWBFZ-UHFFFAOYSA-N
XLogP3.61
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.36
LogP ≤ 53.61
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

1,3-Bis[3-(tert-butoxycarbonylamino)propyl]-2-(trifluoroacetyl)guanidine
CID 11213542
tert-butyl N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]carbamate;hydroiodide
CID 109376312
tert-butyl N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 109379261
tert-butyl N-[2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109394947
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-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467347

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide (CID 109474614) is tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide is CCN/C(=N\CC(C)CN(C)C(=O)OC(C)(C)C)NCCC(F)(F)F.I.
What is the InChIKey of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
The InChIKey is ISOJZPIGTAWBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4O2.HI/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);1H.
What are the key properties of tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide?
tert-butyl N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-2-methylpropyl]-N-methylcarbamate;hydroiodide has a molecular weight of 496.36 g/mol, XLogP of 3.61, 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;hydroiodide is sourced from PubChem (CID 109474614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).