1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

C18H36IN3O2 — CID 119156705

IUPAC1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(OC)C(C)(C)C)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C18H35N3O2.HI/c1-17(2,3)13(22-7)11-20-16(19-6)21-14-12-9-8-10-23-15(12)18(14,4)5;/h12-15H,8-11H2,1-7H3,(H2,19,20,21);1H
InChIKeyCKNMGYFHZCXEPT-UHFFFAOYSA-N
MW453.41 g/mol
LogP3.03
Rot. Bonds4

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (PubChem CID 119156705) has the molecular formula C18H36IN3O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
PubChem CID119156705
Molecular FormulaC18H36IN3O2
Molecular Weight453.41 g/mol
Exact Mass453.19
IUPAC Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(OC)C(C)(C)C)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C18H35N3O2.HI/c1-17(2,3)13(22-7)11-20-16(19-6)21-14-12-9-8-10-23-15(12)18(14,4)5;/h12-15H,8-11H2,1-7H3,(H2,19,20,21);1H
InChIKeyCKNMGYFHZCXEPT-UHFFFAOYSA-N
XLogP3.03
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 53.03
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

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 119145751
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119162909
1-(cyclobutylmethyl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine;hydroiodide
CID 119162955
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 119145738
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)-3-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]-2-methylguanidine
CID 119161740
1-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712
1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119161051
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 119145809
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111755885
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)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 119162137

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide (CID 119156705) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is C/N=C(\NCC(OC)C(C)(C)C)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
The InChIKey is CKNMGYFHZCXEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O2.HI/c1-17(2,3)13(22-7)11-20-16(19-6)21-14-12-9-8-10-23-15(12)18(14,4)5;/h12-15H,8-11H2,1-7H3,(H2,19,20,21);1H.
What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide?
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide has a molecular weight of 453.41 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119156705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).