1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide

C16H30IN3O2 — CID 119162909

IUPAC1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCOC1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C16H29N3O2.HI/c1-16(2)13(12-5-4-7-21-14(12)16)19-15(17-3)18-9-11-6-8-20-10-11;/h11-14H,4-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyWALYICXWODLIDX-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.01
Rot. Bonds3

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 119162909) has the molecular formula C16H30IN3O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID119162909
Molecular FormulaC16H30IN3O2
Molecular Weight423.34 g/mol
Exact Mass423.14
IUPAC Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC1CCOC1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C16H29N3O2.HI/c1-16(2)13(12-5-4-7-21-14(12)16)19-15(17-3)18-9-11-6-8-20-10-11;/h11-14H,4-10H2,1-3H3,(H2,17,18,19);1H
InChIKeyWALYICXWODLIDX-UHFFFAOYSA-N
XLogP2.01
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.01
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-(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-methylpropyl)guanidine;hydroiodide
CID 119145751
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 119156705
1-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712
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-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 119145738
1-butan-2-yl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119161051
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-[[2-(trifluoromethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 119162783
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-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 119160959
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-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 119159120

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 119162909) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCOC1)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is WALYICXWODLIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2.HI/c1-16(2)13(12-5-4-7-21-14(12)16)19-15(17-3)18-9-11-6-8-20-10-11;/h11-14H,4-10H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 2.01, 3 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)-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119162909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).