1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide

C13H26IN3O — CID 111755941

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(\NC(C)C)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C13H25N3O.HI/c1-8(2)15-12(14-5)16-10-9-6-7-17-11(9)13(10,3)4;/h8-11H,6-7H2,1-5H3,(H2,14,15,16);1H
InChIKeyQQWNYLXOHIUSIU-UHFFFAOYSA-N
MW367.28 g/mol
LogP1.99
Rot. Bonds2

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111755941) has the molecular formula C13H26IN3O and a molecular weight of 367.28 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111755941
Molecular FormulaC13H26IN3O
Molecular Weight367.28 g/mol
Exact Mass367.11
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(\NC(C)C)NC1C2CCOC2C1(C)C.I
InChIInChI=1S/C13H25N3O.HI/c1-8(2)15-12(14-5)16-10-9-6-7-17-11(9)13(10,3)4;/h8-11H,6-7H2,1-5H3,(H2,14,15,16);1H
InChIKeyQQWNYLXOHIUSIU-UHFFFAOYSA-N
XLogP1.99
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 51.99
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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111755990
3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 119162285
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111755885
1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119161051
1-(cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119162955
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-methylpropyl)guanidine;hydroiodide
CID 119145751
1-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712
1-[1-(2,4-difluorophenyl)ethyl]-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
CID 119161415
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-[[2-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119162783
1-(3-cyclohexyloxypropyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 111756321
1-(1-cyclopentylpyrrolidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine
CID 119162346

Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide (CID 111755941) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide is C/N=C(\NC(C)C)NC1C2CCOC2C1(C)C.I.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is QQWNYLXOHIUSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O.HI/c1-8(2)15-12(14-5)16-10-9-6-7-17-11(9)13(10,3)4;/h8-11H,6-7H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 367.28 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111755941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).