1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

C21H30IN3O2 — CID 109392229

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESCC/N=C(\NC1CCOc2ccccc21)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C21H29N3O2.HI/c1-2-22-20(23-16-9-13-25-17-7-4-3-6-14(16)17)24-18-15-8-12-26-19(15)21(18)10-5-11-21;/h3-4,6-7,15-16,18-19H,2,5,8-13H2,1H3,(H2,22,23,24);1H
InChIKeyKMVVRUMFPFSZDX-UHFFFAOYSA-N
MW483.39 g/mol
LogP3.64
Rot. Bonds3

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (PubChem CID 109392229) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
PubChem CID109392229
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
SMILESCC/N=C(\NC1CCOc2ccccc21)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C21H29N3O2.HI/c1-2-22-20(23-16-9-13-25-17-7-4-3-6-14(16)17)24-18-15-8-12-26-19(15)21(18)10-5-11-21;/h3-4,6-7,15-16,18-19H,2,5,8-13H2,1H3,(H2,22,23,24);1H
InChIKeyKMVVRUMFPFSZDX-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(furan-2-yl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392490
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
1-ethyl-2-(3-phenylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109391716
1-butan-2-yl-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109400614
1-(1-cyclopropylpiperidin-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109393904
2-ethyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393942
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109395235
1-ethyl-2-(2-phenoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109391353
1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine
CID 111316104
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(1-ethylcyclobutyl)methyl]guanidine
CID 111969300
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393165

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide (CID 109392229) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is CC/N=C(\NC1CCOc2ccccc21)NC1C2CCOC2C12CCC2.I.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
The InChIKey is KMVVRUMFPFSZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-2-22-20(23-16-9-13-25-17-7-4-3-6-14(16)17)24-18-15-8-12-26-19(15)21(18)10-5-11-21;/h3-4,6-7,15-16,18-19H,2,5,8-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109392229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).