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

C22H28N4O2 — CID 109393256

IUPAC2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C22H28N4O2/c1-14-4-6-15(7-5-14)20-25-16(13-28-20)12-24-21(23-2)26-18-17-8-11-27-19(17)22(18)9-3-10-22/h4-7,13,17-19H,3,8-12H2,1-2H3,(H2,23,24,26)
InChIKeyKJOKHFPNXOWRST-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.27
Rot. Bonds4

About 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

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 (PubChem CID 109393256) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109393256
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NC1C2CCOC2C12CCC2
InChIInChI=1S/C22H28N4O2/c1-14-4-6-15(7-5-14)20-25-16(13-28-20)12-24-21(23-2)26-18-17-8-11-27-19(17)22(18)9-3-10-22/h4-7,13,17-19H,3,8-12H2,1-2H3,(H2,23,24,26)
InChIKeyKJOKHFPNXOWRST-UHFFFAOYSA-N
XLogP3.27
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403841
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109403843
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119152356
1-cyclopentyl-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111791017
2-methyl-1-[(2-methylphenyl)methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392544
2-methyl-1-(4-methylcyclohexyl)-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111794782
2-methyl-1-prop-2-enyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391262
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-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
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-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109404053

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\NCc1coc(-c2ccc(C)cc2)n1)NC1C2CCOC2C12CCC2.
What is the InChIKey of 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?
The InChIKey is KJOKHFPNXOWRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-14-4-6-15(7-5-14)20-25-16(13-28-20)12-24-21(23-2)26-18-17-8-11-27-19(17)22(18)9-3-10-22/h4-7,13,17-19H,3,8-12H2,1-2H3,(H2,23,24,26).
What are the key properties of 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?
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 has a molecular weight of 380.49 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 109393256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).