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

C14H24ClN3O — CID 119160533

IUPAC2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
SMILESC=C(Cl)C/N=C(\NCC)NC1C2CCOC2C1(C)C
InChIInChI=1S/C14H24ClN3O/c1-5-16-13(17-8-9(2)15)18-11-10-6-7-19-12(10)14(11,3)4/h10-12H,2,5-8H2,1,3-4H3,(H2,16,17,18)
InChIKeyYOKCFTVBXPWSSM-UHFFFAOYSA-N
MW285.82 g/mol
LogP2.11
Rot. Bonds4

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

2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine (PubChem CID 119160533) has the molecular formula C14H24ClN3O and a molecular weight of 285.82 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
PubChem CID119160533
Molecular FormulaC14H24ClN3O
Molecular Weight285.82 g/mol
Exact Mass285.16
IUPAC Name2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
SMILESC=C(Cl)C/N=C(\NCC)NC1C2CCOC2C1(C)C
InChIInChI=1S/C14H24ClN3O/c1-5-16-13(17-8-9(2)15)18-11-10-6-7-19-12(10)14(11,3)4/h10-12H,2,5-8H2,1,3-4H3,(H2,16,17,18)
InChIKeyYOKCFTVBXPWSSM-UHFFFAOYSA-N
XLogP2.11
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 52.11
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'}

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Related Compounds

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
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111756330
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
CID 109492560
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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111755916
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine;hydroiodide
CID 119153082
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111755915
2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 111756038
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111756115
2-(2-chloroprop-2-enyl)-1-cyclopropyl-3-ethylguanidine
CID 119141171

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
The IUPAC name of 2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine (CID 119160533) is 2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine.
What is the SMILES notation for 2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
The canonical SMILES for 2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine is C=C(Cl)C/N=C(\NCC)NC1C2CCOC2C1(C)C.
What is the InChIKey of 2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
The InChIKey is YOKCFTVBXPWSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN3O/c1-5-16-13(17-8-9(2)15)18-11-10-6-7-19-12(10)14(11,3)4/h10-12H,2,5-8H2,1,3-4H3,(H2,16,17,18).
What are the key properties of 2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine has a molecular weight of 285.82 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine is sourced from PubChem (CID 119160533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).