3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C17H32IN3O2 — CID 109386124

IUPAC3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCC/N=C(/NC1C2CCOC2C1(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C17H31N3O2.HI/c1-5-18-16(20(4)10-12-6-8-21-11-12)19-14-13-7-9-22-15(13)17(14,2)3;/h12-15H,5-11H2,1-4H3,(H,18,19);1H
InChIKeyOHNGPVWSXJOYOP-UHFFFAOYSA-N
MW437.37 g/mol
LogP2.35
Rot. Bonds4

About 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386124) has the molecular formula C17H32IN3O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109386124
Molecular FormulaC17H32IN3O2
Molecular Weight437.37 g/mol
Exact Mass437.15
IUPAC Name3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCC/N=C(/NC1C2CCOC2C1(C)C)N(C)CC1CCOC1.I
InChIInChI=1S/C17H31N3O2.HI/c1-5-18-16(20(4)10-12-6-8-21-11-12)19-14-13-7-9-22-15(13)17(14,2)3;/h12-15H,5-11H2,1-4H3,(H,18,19);1H
InChIKeyOHNGPVWSXJOYOP-UHFFFAOYSA-N
XLogP2.35
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
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'}

Analyze 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407529
2-ethyl-1-methyl-3-(2-methylcyclopropyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384235
2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109382593
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119162909
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
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
2-(cyclobutylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)guanidine;hydroiodide
CID 111815699
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109499572
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)hydroxylamine
CID 82685302
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-(furan-2-ylmethyl)-1,2-dimethylguanidine
CID 119161383
1-cyclobutyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine;hydroiodide
CID 119154557

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386124) is 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CC/N=C(/NC1C2CCOC2C1(C)C)N(C)CC1CCOC1.I.
What is the InChIKey of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is OHNGPVWSXJOYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2.HI/c1-5-18-16(20(4)10-12-6-8-21-11-12)19-14-13-7-9-22-15(13)17(14,2)3;/h12-15H,5-11H2,1-4H3,(H,18,19);1H.
What are the key properties of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 437.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).