2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine

C15H31N3O — CID 111041837

IUPAC2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine
SMILESCCCCCCCC/N=C(\N)NCCC1CCCO1
InChIInChI=1S/C15H31N3O/c1-2-3-4-5-6-7-11-17-15(16)18-12-10-14-9-8-13-19-14/h14H,2-13H2,1H3,(H3,16,17,18)
InChIKeyQLPORQMXFXHFSC-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.82
Rot. Bonds10

About 2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine

2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine (PubChem CID 111041837) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine
PubChem CID111041837
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine
SMILESCCCCCCCC/N=C(\N)NCCC1CCCO1
InChIInChI=1S/C15H31N3O/c1-2-3-4-5-6-7-11-17-15(16)18-12-10-14-9-8-13-19-14/h14H,2-13H2,1H3,(H3,16,17,18)
InChIKeyQLPORQMXFXHFSC-UHFFFAOYSA-N
XLogP2.82
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.82
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

2-(3-ethoxypropyl)-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041849
1-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111035993
2-(3-morpholin-4-ylpropyl)-1-[2-(oxolan-2-yl)ethyl]guanidine
CID 111041853
2-(3-morpholin-4-ylpropyl)-1-[2-(oxan-2-yl)ethyl]guanidine
CID 110018736
1-(3-methylbutyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018751
N-[2-(oxolan-2-yl)ethyl]nonan-1-amine
CID 61039120
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111030516
2-tetradecyloxolane
CID 10683364
2-butyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111811193
N-[2-(oxolan-2-yl)ethyl]undecan-6-amine
CID 63452863
2-(3-cyclohexyloxypropyl)-1-hexylguanidine;hydroiodide
CID 111035473
1-butyl-1,2-dimethyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111160040

Frequently Asked Questions

What is the IUPAC name of 2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine?
The IUPAC name of 2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine (CID 111041837) is 2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine.
What is the SMILES notation for 2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine?
The canonical SMILES for 2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine is CCCCCCCC/N=C(\N)NCCC1CCCO1.
What is the InChIKey of 2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine?
The InChIKey is QLPORQMXFXHFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-2-3-4-5-6-7-11-17-15(16)18-12-10-14-9-8-13-19-14/h14H,2-13H2,1H3,(H3,16,17,18).
What are the key properties of 2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine?
2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine has a molecular weight of 269.43 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1-[2-(oxolan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111041837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).