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

C16H24IN3O2 — CID 111815669

IUPAC2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/C1C2CCOC2C1(C)C.I
InChIInChI=1S/C16H23N3O2.HI/c1-16(2)13(10-8-9-21-14(10)16)19-15(17)18-11-6-4-5-7-12(11)20-3;/h4-7,10,13-14H,8-9H2,1-3H3,(H3,17,18,19);1H
InChIKeyJPAVIBAQOCWVJP-UHFFFAOYSA-N
MW417.29 g/mol
LogP2.85
Rot. Bonds3

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

2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111815669) has the molecular formula C16H24IN3O2 and a molecular weight of 417.29 g/mol. Its IUPAC name is 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide
PubChem CID111815669
Molecular FormulaC16H24IN3O2
Molecular Weight417.29 g/mol
Exact Mass417.09
IUPAC Name2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/C1C2CCOC2C1(C)C.I
InChIInChI=1S/C16H23N3O2.HI/c1-16(2)13(10-8-9-21-14(10)16)19-15(17)18-11-6-4-5-7-12(11)20-3;/h4-7,10,13-14H,8-9H2,1-3H3,(H3,17,18,19);1H
InChIKeyJPAVIBAQOCWVJP-UHFFFAOYSA-N
XLogP2.85
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 52.85
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

2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(3-methoxyphenyl)guanidine
CID 111815698
1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
CID 119148269
2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 109378062
1-[2-(methoxymethyl)phenyl]-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394328
N-(2-methoxyphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870455
1-(3-chloro-4-methoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
CID 119148261
1-(2-methoxyphenyl)-2-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111822800
(1S,5R,6R)-N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97336155
1-(2,5-diethoxyphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109378033
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111086592
1-(3,4-dimethylphenyl)-2-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109394367
(3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide
CID 129446078

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide (CID 111815669) is 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide is COc1ccccc1N/C(N)=N/C1C2CCOC2C1(C)C.I.
What is the InChIKey of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is JPAVIBAQOCWVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2.HI/c1-16(2)13(10-8-9-21-14(10)16)19-15(17)18-11-6-4-5-7-12(11)20-3;/h4-7,10,13-14H,8-9H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide?
2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 417.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(2-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111815669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).