1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine

C18H27N3OS — CID 109402972

IUPAC1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N(C)Cc1ccsc1
InChIInChI=1S/C18H27N3OS/c1-19-17(21(2)11-13-6-10-23-12-13)20-15-14-5-9-22-16(14)18(15)7-3-4-8-18/h6,10,12,14-16H,3-5,7-9,11H2,1-2H3,(H,19,20)
InChIKeyIUMAYMLTTLADJU-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.10
Rot. Bonds3

About 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine

1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine (PubChem CID 109402972) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine
PubChem CID109402972
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NC1C2CCOC2C12CCCC2)N(C)Cc1ccsc1
InChIInChI=1S/C18H27N3OS/c1-19-17(21(2)11-13-6-10-23-12-13)20-15-14-5-9-22-16(14)18(15)7-3-4-8-18/h6,10,12,14-16H,3-5,7-9,11H2,1-2H3,(H,19,20)
InChIKeyIUMAYMLTTLADJU-UHFFFAOYSA-N
XLogP3.10
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.10
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

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392168
1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)guanidine;hydroiodide
CID 109404784
1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109483615
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
CID 119161383
2-(4-hydroxyphenyl)-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]acetamide
CID 124733406
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109404232
1-[2-(furan-2-yl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109402691
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-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407529
2-methyl-1-(2-phenylmethoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393777
6-(dimethylamino)-N-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]pyridazine-3-carboxamide
CID 124858763

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine (CID 109402972) is 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine is C/N=C(/NC1C2CCOC2C12CCCC2)N(C)Cc1ccsc1.
What is the InChIKey of 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine?
The InChIKey is IUMAYMLTTLADJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-19-17(21(2)11-13-6-10-23-12-13)20-15-14-5-9-22-16(14)18(15)7-3-4-8-18/h6,10,12,14-16H,3-5,7-9,11H2,1-2H3,(H,19,20).
What are the key properties of 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine?
1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine has a molecular weight of 333.50 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-1-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 109402972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).