tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide

C17H37IN4O3 — CID 111222580

IUPACtert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCN(CC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H36N4O3.HI/c1-7-18-15(19-11-10-14-23-9-3)20-12-13-21(8-2)16(22)24-17(4,5)6;/h7-14H2,1-6H3,(H2,18,19,20);1H
InChIKeyYWRZKRIFTHKIHH-UHFFFAOYSA-N
MW472.41 g/mol
LogP2.84
Rot. Bonds10

About tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide

tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide (PubChem CID 111222580) has the molecular formula C17H37IN4O3 and a molecular weight of 472.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide.

Molecular Properties

Compound Nametert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
PubChem CID111222580
Molecular FormulaC17H37IN4O3
Molecular Weight472.41 g/mol
Exact Mass472.19
IUPAC Nametert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCN(CC)C(=O)OC(C)(C)C.I
InChIInChI=1S/C17H36N4O3.HI/c1-7-18-15(19-11-10-14-23-9-3)20-12-13-21(8-2)16(22)24-17(4,5)6;/h7-14H2,1-6H3,(H2,18,19,20);1H
InChIKeyYWRZKRIFTHKIHH-UHFFFAOYSA-N
XLogP2.84
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 52.84
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'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 111894418
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
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111943872
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 2-[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]acetate;hydroiodide
CID 111782689
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111643027
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
tert-butyl N-[2-[[(cyclopentylamino)-(ethylamino)methylidene]amino]ethyl]-N-ethylcarbamate;hydroiodide
CID 110991852
1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111946214
2-(3-ethoxypropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The IUPAC name of tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide (CID 111222580) is tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide.
What is the SMILES notation for tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The canonical SMILES for tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide is CCN/C(=N\CCCOCC)NCCN(CC)C(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
The InChIKey is YWRZKRIFTHKIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O3.HI/c1-7-18-15(19-11-10-14-23-9-3)20-12-13-21(8-2)16(22)24-17(4,5)6;/h7-14H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide?
tert-butyl N-[2-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide has a molecular weight of 472.41 g/mol, XLogP of 2.84, 10 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'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-ethylcarbamate;hydroiodide is sourced from PubChem (CID 111222580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).