1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine

C12H27N3O — CID 111158413

IUPAC1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
SMILESCCCCN(C)/C(=N\CCOCC)NCC
InChIInChI=1S/C12H27N3O/c1-5-8-10-15(4)12(13-6-2)14-9-11-16-7-3/h5-11H2,1-4H3,(H,13,14)
InChIKeyJRKPUYBGBIKYRE-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.72
Rot. Bonds8

About 1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine

1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine (PubChem CID 111158413) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
PubChem CID111158413
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine
SMILESCCCCN(C)/C(=N\CCOCC)NCC
InChIInChI=1S/C12H27N3O/c1-5-8-10-15(4)12(13-6-2)14-9-11-16-7-3/h5-11H2,1-4H3,(H,13,14)
InChIKeyJRKPUYBGBIKYRE-UHFFFAOYSA-N
XLogP1.72
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
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-butyl-3-ethyl-1-methyl-2-[2-(2-methylpropoxy)ethyl]guanidine
CID 111158843
1-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
1-butyl-3-ethyl-1-methyl-2-(3-methylbutyl)guanidine
CID 111160280
2-(3-ethoxypropyl)-3-ethyl-1-hept-6-enyl-1-methylguanidine
CID 109484295
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111158696
2-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]-methylamino]-N,N-diethylacetamide;hydroiodide
CID 111010490
3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
CID 104883670
ethyl 7-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111160147
1-butyl-3-ethyl-2-[2-[ethyl(propan-2-yl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 111158906
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine?
The IUPAC name of 1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine (CID 111158413) is 1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine.
What is the SMILES notation for 1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine?
The canonical SMILES for 1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine is CCCCN(C)/C(=N\CCOCC)NCC.
What is the InChIKey of 1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine?
The InChIKey is JRKPUYBGBIKYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-8-10-15(4)12(13-6-2)14-9-11-16-7-3/h5-11H2,1-4H3,(H,13,14).
What are the key properties of 1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine?
1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine has a molecular weight of 229.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111158413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).