2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide

C14H26IN3O — CID 111815699

IUPAC2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide
SMILESCC1(C)C(N/C(N)=N/CC2CCC2)C2CCOC21.I
InChIInChI=1S/C14H25N3O.HI/c1-14(2)11(10-6-7-18-12(10)14)17-13(15)16-8-9-4-3-5-9;/h9-12H,3-8H2,1-2H3,(H3,15,16,17);1H
InChIKeyRJOLSGRFPXFORX-UHFFFAOYSA-N
MW379.29 g/mol
LogP2.12
Rot. Bonds3

About 2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide

2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide (PubChem CID 111815699) has the molecular formula C14H26IN3O and a molecular weight of 379.29 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide
PubChem CID111815699
Molecular FormulaC14H26IN3O
Molecular Weight379.29 g/mol
Exact Mass379.11
IUPAC Name2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide
SMILESCC1(C)C(N/C(N)=N/CC2CCC2)C2CCOC21.I
InChIInChI=1S/C14H25N3O.HI/c1-14(2)11(10-6-7-18-12(10)14)17-13(15)16-8-9-4-3-5-9;/h9-12H,3-8H2,1-2H3,(H3,15,16,17);1H
InChIKeyRJOLSGRFPXFORX-UHFFFAOYSA-N
XLogP2.12
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.29
LogP ≤ 52.12
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-octylguanidine
CID 111815658
1-(cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119162955
2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394149
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111755941
3-amino-N-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]propanamide
CID 100643144
1-cyclobutyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine;hydroiodide
CID 119154557
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
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)hydroxylamine
CID 82685302
7,7-dimethyl-N-[(3-methylcyclohexyl)methyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 103883975
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394337
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111459175
(1S,5R,6R)-N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 95241136

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide?
The IUPAC name of 2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide (CID 111815699) is 2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide is CC1(C)C(N/C(N)=N/CC2CCC2)C2CCOC21.I.
What is the InChIKey of 2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide?
The InChIKey is RJOLSGRFPXFORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O.HI/c1-14(2)11(10-6-7-18-12(10)14)17-13(15)16-8-9-4-3-5-9;/h9-12H,3-8H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide?
2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide has a molecular weight of 379.29 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide is sourced from PubChem (CID 111815699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).