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

C17H35IN4O2 — CID 111737996

IUPACtert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN(CCN/C(=N\C)N1CCC(C)(C)C1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O2.HI/c1-8-20(15(22)23-16(2,3)4)12-10-19-14(18-7)21-11-9-17(5,6)13-21;/h8-13H2,1-7H3,(H,18,19);1H
InChIKeyZYJGRCNEAIVEEX-UHFFFAOYSA-N
MW454.40 g/mol
LogP3.17
Rot. Bonds4

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

tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide (PubChem CID 111737996) has the molecular formula C17H35IN4O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
PubChem CID111737996
Molecular FormulaC17H35IN4O2
Molecular Weight454.40 g/mol
Exact Mass454.18
IUPAC Nametert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN(CCN/C(=N\C)N1CCC(C)(C)C1)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H34N4O2.HI/c1-8-20(15(22)23-16(2,3)4)12-10-19-14(18-7)21-11-9-17(5,6)13-21;/h8-13H2,1-7H3,(H,18,19);1H
InChIKeyZYJGRCNEAIVEEX-UHFFFAOYSA-N
XLogP3.17
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 53.17
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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Related Compounds

tert-butyl N-cyclopropyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111738344
tert-butyl N-ethyl-N-[2-[[N-methyl-C-(4-methylpiperidin-1-yl)carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111211620
tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111738261
tert-butyl N-ethyl-N-[2-[[C-[4-(furan-2-carbonyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111169000
N-(2-ethoxyethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738667
N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740243
tert-butyl N-[2-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111570756
tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 110982138
tert-butyl N-ethyl-N-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111527450
tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111096872
tert-butyl N-[2-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate
CID 111385136
N-(3-ethoxypropyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide (CID 111737996) is tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide is CCN(CCN/C(=N\C)N1CCC(C)(C)C1)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The InChIKey is ZYJGRCNEAIVEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O2.HI/c1-8-20(15(22)23-16(2,3)4)12-10-19-14(18-7)21-11-9-17(5,6)13-21;/h8-13H2,1-7H3,(H,18,19);1H.
What are the key properties of tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide has a molecular weight of 454.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 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]-N-ethylcarbamate;hydroiodide is sourced from PubChem (CID 111737996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).