tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C14H26F3IN4O2 — CID 109467281

IUPACtert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C14H25F3N4O2.HI/c1-5-18-11(19-7-6-14(15,16)17)20-10-8-21(9-10)12(22)23-13(2,3)4;/h10H,5-9H2,1-4H3,(H2,18,19,20);1H
InChIKeyUFTBXGLMCXYPNF-UHFFFAOYSA-N
MW466.29 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109467281) has the molecular formula C14H26F3IN4O2 and a molecular weight of 466.29 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109467281
Molecular FormulaC14H26F3IN4O2
Molecular Weight466.29 g/mol
Exact Mass466.11
IUPAC Nametert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C14H25F3N4O2.HI/c1-5-18-11(19-7-6-14(15,16)17)20-10-8-21(9-10)12(22)23-13(2,3)4;/h10H,5-9H2,1-4H3,(H2,18,19,20);1H
InChIKeyUFTBXGLMCXYPNF-UHFFFAOYSA-N
XLogP2.73
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 52.73
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 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
tert-butyl N-[1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 75514079
tert-butyl N-[(3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790616
tert-butyl N-[(3S)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 97790617
tert-butyl N-methyl-N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376192
tert-butyl N-[2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109376588
tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465347
tert-butyl 3-[[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465348
tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465399
tert-butyl 3-[[N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]azetidine-1-carboxylate
CID 109465400
tert-butyl 3-[[N-(3-fluoropropyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465532
tert-butyl 3-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465703

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109467281) is tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\CCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is UFTBXGLMCXYPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O2.HI/c1-5-18-11(19-7-6-14(15,16)17)20-10-8-21(9-10)12(22)23-13(2,3)4;/h10H,5-9H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 466.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109467281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).