2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

C19H33N3O2 — CID 109407529

IUPAC2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESCC/N=C(/NC1C2CCOC2C12CCCC2)N(C)CC1CCOC1
InChIInChI=1S/C19H33N3O2/c1-3-20-18(22(2)12-14-6-10-23-13-14)21-16-15-7-11-24-17(15)19(16)8-4-5-9-19/h14-17H,3-13H2,1-2H3,(H,20,21)
InChIKeyDAJRPFSJVTXEBY-UHFFFAOYSA-N
MW335.49 g/mol
LogP2.27
Rot. Bonds4

About 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine

2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (PubChem CID 109407529) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.

Molecular Properties

Compound Name2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
PubChem CID109407529
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
SMILESCC/N=C(/NC1C2CCOC2C12CCCC2)N(C)CC1CCOC1
InChIInChI=1S/C19H33N3O2/c1-3-20-18(22(2)12-14-6-10-23-13-14)21-16-15-7-11-24-17(15)19(16)8-4-5-9-19/h14-17H,3-13H2,1-2H3,(H,20,21)
InChIKeyDAJRPFSJVTXEBY-UHFFFAOYSA-N
XLogP2.27
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386124
2-ethyl-1-methyl-3-(2-methylcyclopropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384235
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407392
2-ethyl-1-propan-2-yl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109401100
2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109382593
1-butan-2-yl-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109400614
2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393942
N'-ethyl-3-morpholin-4-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
CID 109405259
1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine
CID 109402972
2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 109401228
N'-ethyl-4-(morpholine-4-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperidine-1-carboximidamide
CID 109402621
3-ethyl-2-[(2-hydroxy-1-methylcyclohexyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381778

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The IUPAC name of 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine (CID 109407529) is 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine.
What is the SMILES notation for 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The canonical SMILES for 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is CC/N=C(/NC1C2CCOC2C12CCCC2)N(C)CC1CCOC1.
What is the InChIKey of 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
The InChIKey is DAJRPFSJVTXEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-3-20-18(22(2)12-14-6-10-23-13-14)21-16-15-7-11-24-17(15)19(16)8-4-5-9-19/h14-17H,3-13H2,1-2H3,(H,20,21).
What are the key properties of 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine?
2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine has a molecular weight of 335.49 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine is sourced from PubChem (CID 109407529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).