2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

C19H27N3O — CID 109392544

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCc1ccccc1C)NC1C2CCOC2C12CCC2
InChIInChI=1S/C19H27N3O/c1-13-6-3-4-7-14(13)12-21-18(20-2)22-16-15-8-11-23-17(15)19(16)9-5-10-19/h3-4,6-7,15-17H,5,8-12H2,1-2H3,(H2,20,21,22)
InChIKeyUPKRWYFNMBNCKB-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.62
Rot. Bonds3

About 2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109392544) has the molecular formula C19H27N3O and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109392544
Molecular FormulaC19H27N3O
Molecular Weight313.44 g/mol
Exact Mass313.22
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCc1ccccc1C)NC1C2CCOC2C12CCC2
InChIInChI=1S/C19H27N3O/c1-13-6-3-4-7-14(13)12-21-18(20-2)22-16-15-8-11-23-17(15)19(16)9-5-10-19/h3-4,6-7,15-17H,5,8-12H2,1-2H3,(H2,20,21,22)
InChIKeyUPKRWYFNMBNCKB-UHFFFAOYSA-N
XLogP2.62
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.62
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-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
CID 109403644
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403643
2-methyl-1-(quinolin-4-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109406465
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396435
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-(7-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396739
2-methyl-1-[2-(4-methyl-1H-indol-3-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109396717
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393256
1-[(2-cyclopentyloxy-4-methoxyphenyl)methyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393862
2-methyl-1-(2-phenylmethoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393777
2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 109396628

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109392544) is 2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is C/N=C(\NCc1ccccc1C)NC1C2CCOC2C12CCC2.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is UPKRWYFNMBNCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-13-6-3-4-7-14(13)12-21-18(20-2)22-16-15-8-11-23-17(15)19(16)9-5-10-19/h3-4,6-7,15-17H,5,8-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 313.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109392544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).