2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine

C18H25F2N3O — CID 119162862

IUPAC2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)cc(F)c1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C18H25F2N3O/c1-4-21-17(22-10-11-7-12(19)9-13(20)8-11)23-15-14-5-6-24-16(14)18(15,2)3/h7-9,14-16H,4-6,10H2,1-3H3,(H2,21,22,23)
InChIKeyOGVJJMDZXHPGCG-UHFFFAOYSA-N
MW337.41 g/mol
LogP2.83
Rot. Bonds4

About 2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine

2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine (PubChem CID 119162862) has the molecular formula C18H25F2N3O and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
PubChem CID119162862
Molecular FormulaC18H25F2N3O
Molecular Weight337.41 g/mol
Exact Mass337.20
IUPAC Name2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1cc(F)cc(F)c1)NC1C2CCOC2C1(C)C
InChIInChI=1S/C18H25F2N3O/c1-4-21-17(22-10-11-7-12(19)9-13(20)8-11)23-15-14-5-6-24-16(14)18(15,2)3/h7-9,14-16H,4-6,10H2,1-3H3,(H2,21,22,23)
InChIKeyOGVJJMDZXHPGCG-UHFFFAOYSA-N
XLogP2.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 52.83
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

2-[(4-bromo-2-fluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
CID 111978747
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-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 119160069
1-ethyl-2-[(3-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396534
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111755861
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine;hydroiodide
CID 109492560
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401571
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-hydroxy-2-phenylethyl)guanidine;hydroiodide
CID 119153122
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119145761
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine;hydroiodide
CID 119153082
2-[2-(cyclohexen-1-yl)ethyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 111756038
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391824

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine (CID 119162862) is 2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine is CCN/C(=N\Cc1cc(F)cc(F)c1)NC1C2CCOC2C1(C)C.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
The InChIKey is OGVJJMDZXHPGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O/c1-4-21-17(22-10-11-7-12(19)9-13(20)8-11)23-15-14-5-6-24-16(14)18(15,2)3/h7-9,14-16H,4-6,10H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine?
2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine has a molecular weight of 337.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine is sourced from PubChem (CID 119162862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).