1-butyl-3-(4-ethoxybutyl)-2-methylguanidine

C12H27N3O — CID 111151482

IUPAC1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCCCOCC
InChIInChI=1S/C12H27N3O/c1-4-6-9-14-12(13-3)15-10-7-8-11-16-5-2/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyPTUHREWTJLIXMF-UHFFFAOYSA-N
MW229.37 g/mol
LogP1.77
Rot. Bonds9

About 1-butyl-3-(4-ethoxybutyl)-2-methylguanidine

1-butyl-3-(4-ethoxybutyl)-2-methylguanidine (PubChem CID 111151482) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-butyl-3-(4-ethoxybutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
PubChem CID111151482
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
SMILESCCCCN/C(=N\C)NCCCCOCC
InChIInChI=1S/C12H27N3O/c1-4-6-9-14-12(13-3)15-10-7-8-11-16-5-2/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyPTUHREWTJLIXMF-UHFFFAOYSA-N
XLogP1.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 51.77
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-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
CID 111161505
1-(3-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-[3-(dimethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945512
1-[3-(diethylamino)propyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945232
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195169
1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 111946189
1-(3-cyclopentyloxypropyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946277
tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-ethoxybutyl)-2-methylguanidine?
The IUPAC name of 1-butyl-3-(4-ethoxybutyl)-2-methylguanidine (CID 111151482) is 1-butyl-3-(4-ethoxybutyl)-2-methylguanidine.
What is the SMILES notation for 1-butyl-3-(4-ethoxybutyl)-2-methylguanidine?
The canonical SMILES for 1-butyl-3-(4-ethoxybutyl)-2-methylguanidine is CCCCN/C(=N\C)NCCCCOCC.
What is the InChIKey of 1-butyl-3-(4-ethoxybutyl)-2-methylguanidine?
The InChIKey is PTUHREWTJLIXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-4-6-9-14-12(13-3)15-10-7-8-11-16-5-2/h4-11H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-(4-ethoxybutyl)-2-methylguanidine?
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine has a molecular weight of 229.37 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-ethoxybutyl)-2-methylguanidine is sourced from PubChem (CID 111151482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).