tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide

C15H31IN4O2 — CID 111738261

IUPACtert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CCC(C)(C)C1.I
InChIInChI=1S/C15H30N4O2.HI/c1-14(2,3)21-13(20)18-9-8-17-12(16-6)19-10-7-15(4,5)11-19;/h7-11H2,1-6H3,(H,16,17)(H,18,20);1H
InChIKeyXKOLYQRJSLNFOY-UHFFFAOYSA-N
MW426.34 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide

tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide (PubChem CID 111738261) has the molecular formula C15H31IN4O2 and a molecular weight of 426.34 g/mol. Its IUPAC name is tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
PubChem CID111738261
Molecular FormulaC15H31IN4O2
Molecular Weight426.34 g/mol
Exact Mass426.15
IUPAC Nametert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)N1CCC(C)(C)C1.I
InChIInChI=1S/C15H30N4O2.HI/c1-14(2,3)21-13(20)18-9-8-17-12(16-6)19-10-7-15(4,5)11-19;/h7-11H2,1-6H3,(H,16,17)(H,18,20);1H
InChIKeyXKOLYQRJSLNFOY-UHFFFAOYSA-N
XLogP2.44
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.34
LogP ≤ 52.44
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'}

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Related Compounds

tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111737996
tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111738344
tert-butyl N-[2-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 109453890
N-(2-ethoxyethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738667
N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740243
N-(3-ethoxypropyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739025
N',3,3-trimethyl-N-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739653
N',3,3-trimethyl-N-[2-(2-methylpropoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738685
tert-butyl N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111734082
tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109486935
N-[2-(4-ethylpiperazin-1-yl)ethyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739767
tert-butyl N-[2-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]ethyl]carbamate
CID 110962149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide (CID 111738261) is tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide is C/N=C(\NCCNC(=O)OC(C)(C)C)N1CCC(C)(C)C1.I.
What is the InChIKey of tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide?
The InChIKey is XKOLYQRJSLNFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O2.HI/c1-14(2,3)21-13(20)18-9-8-17-12(16-6)19-10-7-15(4,5)11-19;/h7-11H2,1-6H3,(H,16,17)(H,18,20);1H.
What are the key properties of tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide?
tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide has a molecular weight of 426.34 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide is sourced from PubChem (CID 111738261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).