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

C18H33IN4O2 — CID 119145817

IUPAC1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NC1CCN(C(C)=O)CC1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C18H32N4O2.HI/c1-12(23)22-9-7-13(8-10-22)20-17(19-4)21-15-14-6-5-11-24-16(14)18(15,2)3;/h13-16H,5-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyULKNRDBSHPLHJG-UHFFFAOYSA-N
MW464.39 g/mol
LogP1.98
Rot. Bonds2

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

1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide (PubChem CID 119145817) has the molecular formula C18H33IN4O2 and a molecular weight of 464.39 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
PubChem CID119145817
Molecular FormulaC18H33IN4O2
Molecular Weight464.39 g/mol
Exact Mass464.16
IUPAC Name1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NC1CCN(C(C)=O)CC1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C18H32N4O2.HI/c1-12(23)22-9-7-13(8-10-22)20-17(19-4)21-15-14-6-5-11-24-16(14)18(15,2)3;/h13-16H,5-11H2,1-4H3,(H2,19,20,21);1H
InChIKeyULKNRDBSHPLHJG-UHFFFAOYSA-N
XLogP1.98
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 51.98
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-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)-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 119162137
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-(1-cyclopentylpyrrolidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methylguanidine
CID 119162346
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
ethyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119161217
3-[[N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-methylcarbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide;hydroiodide
CID 119162285
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)-2-ethyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
CID 119162149
1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109394260

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide (CID 119145817) is 1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide is C/N=C(\NC1CCN(C(C)=O)CC1)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide?
The InChIKey is ULKNRDBSHPLHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2.HI/c1-12(23)22-9-7-13(8-10-22)20-17(19-4)21-15-14-6-5-11-24-16(14)18(15,2)3;/h13-16H,5-11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide?
1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide has a molecular weight of 464.39 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119145817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).