tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide

C16H35IN4O3 — CID 111894418

IUPACtert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN/C(=N\CCOCC)NCCN(CC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H34N4O3.HI/c1-7-17-14(19-11-13-22-9-3)18-10-12-20(8-2)15(21)23-16(4,5)6;/h7-13H2,1-6H3,(H2,17,18,19);1H
InChIKeyXYNNKSCDYVIIKK-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.45
Rot. Bonds9

About tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide

tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide (PubChem CID 111894418) has the molecular formula C16H35IN4O3 and a molecular weight of 458.39 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
PubChem CID111894418
Molecular FormulaC16H35IN4O3
Molecular Weight458.39 g/mol
Exact Mass458.18
IUPAC Nametert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN/C(=N\CCOCC)NCCN(CC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C16H34N4O3.HI/c1-7-17-14(19-11-13-22-9-3)18-10-12-20(8-2)15(21)23-16(4,5)6;/h7-13H2,1-6H3,(H2,17,18,19);1H
InChIKeyXYNNKSCDYVIIKK-UHFFFAOYSA-N
XLogP2.45
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111222580
tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111523518
tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate
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tert-butyl N-ethyl-N-[2-[(N'-propylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 111096872
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 110991852
tert-butyl N-[2-[(N'-butyl-N-ethylcarbamimidoyl)amino]ethyl]-N-methylcarbamate
CID 111150916
tert-butyl N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109396585
tert-butyl N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 110978486
tert-butyl N-ethyl-N-[2-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]ethyl]carbamate;hydroiodide
CID 110982138
tert-butyl 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
N,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941816
tert-butyl N-[2-[[N-ethyl-N'-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-propylcarbamate;hydroiodide
CID 109396357

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide (CID 111894418) is tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide is CCN/C(=N\CCOCC)NCCN(CC)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The InChIKey is XYNNKSCDYVIIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O3.HI/c1-7-17-14(19-11-13-22-9-3)18-10-12-20(8-2)15(21)23-16(4,5)6;/h7-13H2,1-6H3,(H2,17,18,19);1H.
What are the key properties of tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide is sourced from PubChem (CID 111894418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).