1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

C19H33N3O — CID 109483615

IUPAC1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC=CCCCCCN(C)/C(=N\C)NC1C2CCOC2C12CCC2
InChIInChI=1S/C19H33N3O/c1-4-5-6-7-8-13-22(3)18(20-2)21-16-15-10-14-23-17(15)19(16)11-9-12-19/h4,15-17H,1,5-14H2,2-3H3,(H,20,21)
InChIKeyAOHLYAILDYTAQL-UHFFFAOYSA-N
MW319.49 g/mol
LogP3.20
Rot. Bonds7

About 1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine

1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (PubChem CID 109483615) has the molecular formula C19H33N3O and a molecular weight of 319.49 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.

Molecular Properties

Compound Name1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
PubChem CID109483615
Molecular FormulaC19H33N3O
Molecular Weight319.49 g/mol
Exact Mass319.26
IUPAC Name1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
SMILESC=CCCCCCN(C)/C(=N\C)NC1C2CCOC2C12CCC2
InChIInChI=1S/C19H33N3O/c1-4-5-6-7-8-13-22(3)18(20-2)21-16-15-10-14-23-17(15)19(16)11-9-12-19/h4,15-17H,1,5-14H2,2-3H3,(H,20,21)
InChIKeyAOHLYAILDYTAQL-UHFFFAOYSA-N
XLogP3.20
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499572
2-methyl-1-prop-2-enyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391262
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-(thiophen-3-ylmethyl)guanidine
CID 109402972
N,N-dimethyl-2-[[(prop-2-enylamino)-(spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylamino)methylidene]amino]acetamide
CID 109391266
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-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393642
N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109442382
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395325
2-methyl-1-pentyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391423
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 109395324
ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate
CID 109391564

Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine (CID 109483615) is 1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine.
What is the SMILES notation for 1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is C=CCCCCCN(C)/C(=N\C)NC1C2CCOC2C12CCC2.
What is the InChIKey of 1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
The InChIKey is AOHLYAILDYTAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O/c1-4-5-6-7-8-13-22(3)18(20-2)21-16-15-10-14-23-17(15)19(16)11-9-12-19/h4,15-17H,1,5-14H2,2-3H3,(H,20,21).
What are the key properties of 1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine?
1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine has a molecular weight of 319.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enyl-1,2-dimethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine is sourced from PubChem (CID 109483615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).