1-(4-ethoxybutyl)-2-hexylguanidine

C13H29N3O — CID 111059587

IUPAC1-(4-ethoxybutyl)-2-hexylguanidine
SMILESCCCCCC/N=C(\N)NCCCCOCC
InChIInChI=1S/C13H29N3O/c1-3-5-6-7-10-15-13(14)16-11-8-9-12-17-4-2/h3-12H2,1-2H3,(H3,14,15,16)
InChIKeyBOXFCQWGGHBWHO-UHFFFAOYSA-N
MW243.39 g/mol
LogP2.29
Rot. Bonds11

About 1-(4-ethoxybutyl)-2-hexylguanidine

1-(4-ethoxybutyl)-2-hexylguanidine (PubChem CID 111059587) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-hexylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-hexylguanidine
PubChem CID111059587
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name1-(4-ethoxybutyl)-2-hexylguanidine
SMILESCCCCCC/N=C(\N)NCCCCOCC
InChIInChI=1S/C13H29N3O/c1-3-5-6-7-10-15-13(14)16-11-8-9-12-17-4-2/h3-12H2,1-2H3,(H3,14,15,16)
InChIKeyBOXFCQWGGHBWHO-UHFFFAOYSA-N
XLogP2.29
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.29
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-(3-ethoxypropyl)-2-(3-octoxypropyl)guanidine
CID 111084645
1-(2-ethoxyethyl)-2-hexylguanidine;hydroiodide
CID 111045515
2-(5-methoxypentyl)-1-octylguanidine
CID 111087564
2-[3-(2-methoxyethoxy)propyl]-1-octylguanidine
CID 111035798
2-[3-(2-hydroxyethoxy)propyl]-1-octylguanidine;hydroiodide
CID 110018593
2-(3-butoxypropyl)-1-butylguanidine
CID 111025789
1,2-bis(3-butoxypropyl)guanidine
CID 23104027
1-octyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111057677
2-(3-hydroxypropyl)-1-octylguanidine;hydroiodide
CID 111023661
1-hexyl-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032081
2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
CID 111035473
2-(3-ethoxypropyl)-1-ethyl-3-hexylguanidine;hydroiodide
CID 111161864

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-hexylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-2-hexylguanidine (CID 111059587) is 1-(4-ethoxybutyl)-2-hexylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-hexylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-2-hexylguanidine is CCCCCC/N=C(\N)NCCCCOCC.
What is the InChIKey of 1-(4-ethoxybutyl)-2-hexylguanidine?
The InChIKey is BOXFCQWGGHBWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-3-5-6-7-10-15-13(14)16-11-8-9-12-17-4-2/h3-12H2,1-2H3,(H3,14,15,16).
What are the key properties of 1-(4-ethoxybutyl)-2-hexylguanidine?
1-(4-ethoxybutyl)-2-hexylguanidine has a molecular weight of 243.39 g/mol, XLogP of 2.29, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-hexylguanidine is sourced from PubChem (CID 111059587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).