2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C20H26F3N3O — CID 109401975

IUPAC2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(C(F)(F)F)c1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C20H26F3N3O/c1-24-18(25-12-13-5-4-6-14(11-13)20(21,22)23)26-16-15-7-10-27-17(15)19(16)8-2-3-9-19/h4-6,11,15-17H,2-3,7-10,12H2,1H3,(H2,24,25,26)
InChIKeyOVZJWJLYJWGENI-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.72
Rot. Bonds3

About 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 109401975) has the molecular formula C20H26F3N3O and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID109401975
Molecular FormulaC20H26F3N3O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC Name2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1cccc(C(F)(F)F)c1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C20H26F3N3O/c1-24-18(25-12-13-5-4-6-14(11-13)20(21,22)23)26-16-15-7-10-27-17(15)19(16)8-2-3-9-19/h4-6,11,15-17H,2-3,7-10,12H2,1H3,(H2,24,25,26)
InChIKeyOVZJWJLYJWGENI-UHFFFAOYSA-N
XLogP3.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.72
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-[(3-chlorophenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109401409
2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109406465
N-methyl-3-[2-[(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)amino]ethyl]benzamide
CID 109404107
1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691
2-methyl-1-(2-phenylmethoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393777
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403644
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109404339
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392736
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403643
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396435
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401642

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 109401975) is 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCc1cccc(C(F)(F)F)c1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is OVZJWJLYJWGENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O/c1-24-18(25-12-13-5-4-6-14(11-13)20(21,22)23)26-16-15-7-10-27-17(15)19(16)8-2-3-9-19/h4-6,11,15-17H,2-3,7-10,12H2,1H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 381.44 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109401975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).