1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine

C16H31N3O — CID 109377883

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine
SMILESCCCCCCCC/N=C(\N)NCCC1=CCOCC1
InChIInChI=1S/C16H31N3O/c1-2-3-4-5-6-7-11-18-16(17)19-12-8-15-9-13-20-14-10-15/h9H,2-8,10-14H2,1H3,(H3,17,18,19)
InChIKeyQOQIUEPPLCZIPK-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.99
Rot. Bonds10

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine (PubChem CID 109377883) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine
PubChem CID109377883
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine
SMILESCCCCCCCC/N=C(\N)NCCC1=CCOCC1
InChIInChI=1S/C16H31N3O/c1-2-3-4-5-6-7-11-18-16(17)19-12-8-15-9-13-20-14-10-15/h9H,2-8,10-14H2,1H3,(H3,17,18,19)
InChIKeyQOQIUEPPLCZIPK-UHFFFAOYSA-N
XLogP2.99
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide
CID 109377870
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 109377909
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
CID 111060701
2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111806574
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine
CID 109377873
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066864
1-ethyl-2-nonylguanidine
CID 111034740
2-hexyl-1-(2-pyridin-2-ylethyl)guanidine
CID 111023818

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine (CID 109377883) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine is CCCCCCCC/N=C(\N)NCCC1=CCOCC1.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine?
The InChIKey is QOQIUEPPLCZIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-2-3-4-5-6-7-11-18-16(17)19-12-8-15-9-13-20-14-10-15/h9H,2-8,10-14H2,1H3,(H3,17,18,19).
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine has a molecular weight of 281.44 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine is sourced from PubChem (CID 109377883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).