1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide

C19H37IN4O2 — CID 119162137

IUPAC1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NC1CCN(CCOC)CC1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C19H36N4O2.HI/c1-19(2)16(15-6-5-12-25-17(15)19)22-18(20-3)21-14-7-9-23(10-8-14)11-13-24-4;/h14-17H,5-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyUFMZKPCBKOOZLI-UHFFFAOYSA-N
MW480.44 g/mol
LogP2.08
Rot. Bonds5

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide (PubChem CID 119162137) has the molecular formula C19H37IN4O2 and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
PubChem CID119162137
Molecular FormulaC19H37IN4O2
Molecular Weight480.44 g/mol
Exact Mass480.20
IUPAC Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NC1CCN(CCOC)CC1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C19H36N4O2.HI/c1-19(2)16(15-6-5-12-25-17(15)19)22-18(20-3)21-14-7-9-23(10-8-14)11-13-24-4;/h14-17H,5-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyUFMZKPCBKOOZLI-UHFFFAOYSA-N
XLogP2.08
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopentyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine
CID 119145712
1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
CID 119145817
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119162519
1-cyclobutyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine;hydroiodide
CID 119154557
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 119145751
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)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 119145824
1-(1-cyclopentylpyrrolidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine
CID 119162346
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 119156705
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 119145738
1-(2,2-dimethylcyclopropyl)-3-[1-(2-methoxyethyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 119150767
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
CID 119162149

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide (CID 119162137) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide is C/N=C(\NC1CCN(CCOC)CC1)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
The InChIKey is UFMZKPCBKOOZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O2.HI/c1-19(2)16(15-6-5-12-25-17(15)19)22-18(20-3)21-14-7-9-23(10-8-14)11-13-24-4;/h14-17H,5-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide?
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide has a molecular weight of 480.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119162137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).