1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine

C12H27N3O — CID 111891019

IUPAC1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCC(CC)CC
InChIInChI=1S/C12H27N3O/c1-5-11(6-2)10-15-12(13-4)14-8-9-16-7-3/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyNDSLWOWYRBEHRI-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.62
Rot. Bonds8

About 1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine

1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine (PubChem CID 111891019) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine
PubChem CID111891019
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCC(CC)CC
InChIInChI=1S/C12H27N3O/c1-5-11(6-2)10-15-12(13-4)14-8-9-16-7-3/h11H,5-10H2,1-4H3,(H2,13,14,15)
InChIKeyNDSLWOWYRBEHRI-UHFFFAOYSA-N
XLogP1.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.62
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-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894299
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(2-ethoxyethyl)-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111894597
1-butan-2-yl-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 110946213
1-(2-ethylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111778685
1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
CID 111161505
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
methyl 3-[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111890872
1-(2-ethoxyethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111896585
1-(2-ethylbutyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111891254

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine?
The IUPAC name of 1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine (CID 111891019) is 1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine is CCOCCN/C(=N\C)NCC(CC)CC.
What is the InChIKey of 1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine?
The InChIKey is NDSLWOWYRBEHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-11(6-2)10-15-12(13-4)14-8-9-16-7-3/h11H,5-10H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine?
1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine has a molecular weight of 229.37 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-(2-ethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111891019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).