1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine

C17H33N3O — CID 111815658

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine
SMILESCCCCCCCC/N=C(\N)NC1C2CCOC2C1(C)C
InChIInChI=1S/C17H33N3O/c1-4-5-6-7-8-9-11-19-16(18)20-14-13-10-12-21-15(13)17(14,2)3/h13-15H,4-12H2,1-3H3,(H3,18,19,20)
InChIKeyQKESBVOHJPDULB-UHFFFAOYSA-N
MW295.47 g/mol
LogP3.06
Rot. Bonds8

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine (PubChem CID 111815658) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine
PubChem CID111815658
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine
SMILESCCCCCCCC/N=C(\N)NC1C2CCOC2C1(C)C
InChIInChI=1S/C17H33N3O/c1-4-5-6-7-8-9-11-19-16(18)20-14-13-10-12-21-15(13)17(14,2)3/h13-15H,4-12H2,1-3H3,(H3,18,19,20)
InChIKeyQKESBVOHJPDULB-UHFFFAOYSA-N
XLogP3.06
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 53.06
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-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide
CID 111815699
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111459192
7,7-dimethyl-N-propyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 54594844
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111756330
1-cyclohexyl-2-octylguanidine
CID 113337391
3-amino-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
CID 100643144
N-hexan-2-yl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863914
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111755861
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407392
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111756342
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)hydroxylamine
CID 82685302
2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 119160533

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine (CID 111815658) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine is CCCCCCCC/N=C(\N)NC1C2CCOC2C1(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine?
The InChIKey is QKESBVOHJPDULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O/c1-4-5-6-7-8-9-11-19-16(18)20-14-13-10-12-21-15(13)17(14,2)3/h13-15H,4-12H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine has a molecular weight of 295.47 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-octylguanidine is sourced from PubChem (CID 111815658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).