2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine

C19H33N3O — CID 111756038

IUPAC2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
SMILESCCN/C(=N\CCC1=CCCCC1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C19H33N3O/c1-4-20-18(21-12-10-14-8-6-5-7-9-14)22-16-15-11-13-23-17(15)19(16,2)3/h8,15-17H,4-7,9-13H2,1-3H3,(H2,20,21,22)
InChIKeyGVBPWOYTAKLSNV-UHFFFAOYSA-N
MW319.49 g/mol
LogP3.25
Rot. Bonds5

About 2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine

2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine (PubChem CID 111756038) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
PubChem CID111756038
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
SMILESCCN/C(=N\CCC1=CCCCC1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C19H33N3O/c1-4-20-18(21-12-10-14-8-6-5-7-9-14)22-16-15-11-13-23-17(15)19(16,2)3/h8,15-17H,4-7,9-13H2,1-3H3,(H2,20,21,22)
InChIKeyGVBPWOYTAKLSNV-UHFFFAOYSA-N
XLogP3.25
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-[2-(cyclohexen-1-yl)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110988630
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111755861
2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 119162862
2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 119160533
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111756115
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111756330
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111756342
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-hydroxy-2-phenylethyl)guanidine;hydroiodide
CID 119153122
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391824
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(1H-indol-3-yl)propyl]guanidine;hydroiodide
CID 111989460
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 119145824
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine;hydroiodide
CID 119153082

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine (CID 111756038) is 2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine is CCN/C(=N\CCC1=CCCCC1)NC1C2CCOC2C1(C)C.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
The InChIKey is GVBPWOYTAKLSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O/c1-4-20-18(21-12-10-14-8-6-5-7-9-14)22-16-15-11-13-23-17(15)19(16,2)3/h8,15-17H,4-7,9-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine has a molecular weight of 319.49 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine is sourced from PubChem (CID 111756038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).