tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide

C16H33IN4O2 — CID 86781138

IUPACtert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide
SMILESCCN(CC1CCN(/C(=N/C)NC)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H32N4O2.HI/c1-7-19(15(21)22-16(2,3)4)12-13-8-10-20(11-9-13)14(17-5)18-6;/h13H,7-12H2,1-6H3,(H,17,18);1H
InChIKeyYOODYGPXFKNPLS-UHFFFAOYSA-N
MW440.37 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide

tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide (PubChem CID 86781138) has the molecular formula C16H33IN4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide
PubChem CID86781138
Molecular FormulaC16H33IN4O2
Molecular Weight440.37 g/mol
Exact Mass440.16
IUPAC Nametert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide
SMILESCCN(CC1CCN(/C(=N/C)NC)CC1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H32N4O2.HI/c1-7-19(15(21)22-16(2,3)4)12-13-8-10-20(11-9-13)14(17-5)18-6;/h13H,7-12H2,1-6H3,(H,17,18);1H
InChIKeyYOODYGPXFKNPLS-UHFFFAOYSA-N
XLogP2.78
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide (CID 86781138) is tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide is CCN(CC1CCN(/C(=N/C)NC)CC1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide?
The InChIKey is YOODYGPXFKNPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2.HI/c1-7-19(15(21)22-16(2,3)4)12-13-8-10-20(11-9-13)14(17-5)18-6;/h13H,7-12H2,1-6H3,(H,17,18);1H.
What are the key properties of tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide?
tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide has a molecular weight of 440.37 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(N,N'-dimethylcarbamimidoyl)piperidin-4-yl]methyl]-N-ethylcarbamate;hydroiodide is sourced from PubChem (CID 86781138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).