1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide

C16H28IN5O2 — CID 119153120

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NC2C3CCOC3C2(C)C)no1.I
InChIInChI=1S/C16H27N5O2.HI/c1-5-12-19-11(21-23-12)6-8-18-15(17-4)20-13-10-7-9-22-14(10)16(13,2)3;/h10,13-14H,5-9H2,1-4H3,(H2,17,18,20);1H
InChIKeyJWWRSUNINCWDAI-UHFFFAOYSA-N
MW449.34 g/mol
LogP1.77
Rot. Bonds5

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119153120) has the molecular formula C16H28IN5O2 and a molecular weight of 449.34 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119153120
Molecular FormulaC16H28IN5O2
Molecular Weight449.34 g/mol
Exact Mass449.13
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NC2C3CCOC3C2(C)C)no1.I
InChIInChI=1S/C16H27N5O2.HI/c1-5-12-19-11(21-23-12)6-8-18-15(17-4)20-13-10-7-9-22-14(10)16(13,2)3;/h10,13-14H,5-9H2,1-4H3,(H2,17,18,20);1H
InChIKeyJWWRSUNINCWDAI-UHFFFAOYSA-N
XLogP1.77
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine
CID 119153121
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111755885
1-(cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119162955
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111756144
1-[(4-chlorophenyl)methyl]-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111755951
1-(3-cyclohexyloxypropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111756321
1-(2-cyclohexyl-2-hydroxyethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119155564
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 119157560
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111756331
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111755941
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 119157561
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 119160959

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119153120) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nc(CCN/C(=N\C)NC2C3CCOC3C2(C)C)no1.I.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is JWWRSUNINCWDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2.HI/c1-5-12-19-11(21-23-12)6-8-18-15(17-4)20-13-10-7-9-22-14(10)16(13,2)3;/h10,13-14H,5-9H2,1-4H3,(H2,17,18,20);1H.
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 449.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[2-(5-ethyl-1,2,4-oxadiazol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119153120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).