1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

C19H28IN3O — CID 109394358

IUPAC1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/C2C3CCOC3C23CCCC3)cc1.I
InChIInChI=1S/C19H27N3O.HI/c1-2-13-5-7-14(8-6-13)21-18(20)22-16-15-9-12-23-17(15)19(16)10-3-4-11-19;/h5-8,15-17H,2-4,9-12H2,1H3,(H3,20,21,22);1H
InChIKeyKUJTYRKXGJSVDU-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.94
Rot. Bonds3

About 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide

1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (PubChem CID 109394358) has the molecular formula C19H28IN3O and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
PubChem CID109394358
Molecular FormulaC19H28IN3O
Molecular Weight441.36 g/mol
Exact Mass441.13
IUPAC Name1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/C2C3CCOC3C23CCCC3)cc1.I
InChIInChI=1S/C19H27N3O.HI/c1-2-13-5-7-14(8-6-13)21-18(20)22-16-15-9-12-23-17(15)19(16)10-3-4-11-19;/h5-8,15-17H,2-4,9-12H2,1H3,(H3,20,21,22);1H
InChIKeyKUJTYRKXGJSVDU-UHFFFAOYSA-N
XLogP3.94
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378029
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394367
1-(2,6-diethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378026
1-(3,5-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109378022
1-[2-(methoxymethyl)phenyl]-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394328
1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378033
1-cyclopropyl-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109377423
2-cyclobutyl-1-(4-ethylphenyl)guanidine
CID 119146745
2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 109378062
1-(4-ethylphenyl)-2-(2-methylcyclobutyl)guanidine;hydroiodide
CID 120973982
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-(4-ethylphenyl)guanidine
CID 120666058
2-(2,2-dimethylcyclopropyl)-1-(4-ethylphenyl)guanidine
CID 119120242

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide (CID 109394358) is 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is CCc1ccc(N/C(N)=N/C2C3CCOC3C23CCCC3)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
The InChIKey is KUJTYRKXGJSVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O.HI/c1-2-13-5-7-14(8-6-13)21-18(20)22-16-15-9-12-23-17(15)19(16)10-3-4-11-19;/h5-8,15-17H,2-4,9-12H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide?
1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide is sourced from PubChem (CID 109394358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).