tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C15H28F3IN4O2 — CID 109465885

IUPACtert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCCCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C15H27F3N4O2.HI/c1-14(2,3)24-13(23)22-9-11(10-22)21-12(19-4)20-8-6-5-7-15(16,17)18;/h11H,5-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyHNPFUBJNJPSARA-UHFFFAOYSA-N
MW480.31 g/mol
LogP3.12
Rot. Bonds5

About tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465885) has the molecular formula C15H28F3IN4O2 and a molecular weight of 480.31 g/mol. Its IUPAC name is tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109465885
Molecular FormulaC15H28F3IN4O2
Molecular Weight480.31 g/mol
Exact Mass480.12
IUPAC Nametert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESC/N=C(\NCCCCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C15H27F3N4O2.HI/c1-14(2,3)24-13(23)22-9-11(10-22)21-12(19-4)20-8-6-5-7-15(16,17)18;/h11H,5-10H2,1-4H3,(H2,19,20,21);1H
InChIKeyHNPFUBJNJPSARA-UHFFFAOYSA-N
XLogP3.12
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.31
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl (3S,5S)-3-[(N,N'-dimethylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069667
tert-butyl (3S,5S)-3-[(N-ethyl-N'-methylcarbamimidoyl)amino]-5-fluoropiperidine-1-carboxylate
CID 167069688
tert-butyl (3S)-3-[[N-(1-fluoroethyl)-N,N'-dimethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 169877148
tert-butyl (3S,5S)-3-[[(2R)-2-ethyl-1,2-dihydro-1,3-diazet-4-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 176963675
tert-butyl 3-[[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 75432897
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
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-(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'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465885) is tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is C/N=C(\NCCCCC(F)(F)F)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is HNPFUBJNJPSARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O2.HI/c1-14(2,3)24-13(23)22-9-11(10-22)21-12(19-4)20-8-6-5-7-15(16,17)18;/h11H,5-10H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 480.31 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).