1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

C17H31IN4O2 — CID 119162519

IUPAC1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NC1CCC(=O)N(C)C1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C17H30N4O2.HI/c1-17(2)14(12-6-5-9-23-15(12)17)20-16(18-3)19-11-7-8-13(22)21(4)10-11;/h11-12,14-15H,5-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyCNJUUNXDEUCHLR-UHFFFAOYSA-N
MW450.37 g/mol
LogP1.59
Rot. Bonds2

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119162519) has the molecular formula C17H31IN4O2 and a molecular weight of 450.37 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID119162519
Molecular FormulaC17H31IN4O2
Molecular Weight450.37 g/mol
Exact Mass450.15
IUPAC Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NC1CCC(=O)N(C)C1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C17H30N4O2.HI/c1-17(2)14(12-6-5-9-23-15(12)17)20-16(18-3)19-11-7-8-13(22)21(4)10-11;/h11-12,14-15H,5-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyCNJUUNXDEUCHLR-UHFFFAOYSA-N
XLogP1.59
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 51.59
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-(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)-3-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methylguanidine
CID 119162396
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-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-methyl-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide
CID 119162299
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)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 119145751
1-cyclobutyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine;hydroiodide
CID 119154557
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)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methylguanidine
CID 119162314
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-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119162909

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 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) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is C/N=C(\NC1CCC(=O)N(C)C1)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is CNJUUNXDEUCHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2.HI/c1-17(2)14(12-6-5-9-23-15(12)17)20-16(18-3)19-11-7-8-13(22)21(4)10-11;/h11-12,14-15H,5-10H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 450.37 g/mol, XLogP of 1.59, 2 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-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119162519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).