2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine

C13H29N3O2 — CID 111896119

IUPAC2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCOCC)NCCOCC
InChIInChI=1S/C13H29N3O2/c1-4-14-13(16-10-12-18-6-3)15-9-7-8-11-17-5-2/h4-12H2,1-3H3,(H2,14,15,16)
InChIKeyCNSJEXYWZNVIET-UHFFFAOYSA-N
MW259.39 g/mol
LogP1.39
Rot. Bonds11

About 2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine

2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine (PubChem CID 111896119) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
PubChem CID111896119
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Name2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCOCC)NCCOCC
InChIInChI=1S/C13H29N3O2/c1-4-14-13(16-10-12-18-6-3)15-9-7-8-11-17-5-2/h4-12H2,1-3H3,(H2,14,15,16)
InChIKeyCNSJEXYWZNVIET-UHFFFAOYSA-N
XLogP1.39
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 51.39
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'}

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Related Compounds

1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977551
2-(3-ethoxypropyl)-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940605
1-(2-ethoxyethyl)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367
2-[7-(dimethylamino)heptyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895753
N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111943872
1-(3-ethoxypropyl)-3-ethyl-2-propylguanidine
CID 111224259
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545
2-[7-(dimethylamino)heptyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111944857
methyl 5-[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]pentanoate;hydroiodide
CID 111895746
1-(2-ethoxyethyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111894382

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine?
The IUPAC name of 2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine (CID 111896119) is 2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine.
What is the SMILES notation for 2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine?
The canonical SMILES for 2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine is CCN/C(=N\CCCCOCC)NCCOCC.
What is the InChIKey of 2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine?
The InChIKey is CNSJEXYWZNVIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O2/c1-4-14-13(16-10-12-18-6-3)15-9-7-8-11-17-5-2/h4-12H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine?
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine has a molecular weight of 259.39 g/mol, XLogP of 1.39, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine is sourced from PubChem (CID 111896119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).