2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine

C14H31N3O — CID 110977551

IUPAC2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CCCCOCC)NCCC(C)C
InChIInChI=1S/C14H31N3O/c1-5-15-14(17-11-9-13(3)4)16-10-7-8-12-18-6-2/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyNTXRXXDTONQRGY-UHFFFAOYSA-N
MW257.42 g/mol
LogP2.40
Rot. Bonds10

About 2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine

2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine (PubChem CID 110977551) has the molecular formula C14H31N3O and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine
PubChem CID110977551
Molecular FormulaC14H31N3O
Molecular Weight257.42 g/mol
Exact Mass257.25
IUPAC Name2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine
SMILESCCN/C(=N\CCCCOCC)NCCC(C)C
InChIInChI=1S/C14H31N3O/c1-5-15-14(17-11-9-13(3)4)16-10-7-8-12-18-6-2/h13H,5-12H2,1-4H3,(H2,15,16,17)
InChIKeyNTXRXXDTONQRGY-UHFFFAOYSA-N
XLogP2.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-(2-ethoxyethyl)-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111224057
1-ethyl-3-(3-methylbutyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 110977407
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000938
N-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111943872
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine (CID 110977551) is 2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine is CCN/C(=N\CCCCOCC)NCCC(C)C.
What is the InChIKey of 2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine?
The InChIKey is NTXRXXDTONQRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O/c1-5-15-14(17-11-9-13(3)4)16-10-7-8-12-18-6-2/h13H,5-12H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine?
2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine has a molecular weight of 257.42 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybutyl)-1-ethyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110977551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).