N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H34IN3O2 — CID 119162471

IUPACN-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCC/N=C(/NC1C2CCCOC2C1(C)C)N1CCC(COC)C1.I
InChIInChI=1S/C18H33N3O2.HI/c1-5-19-17(21-9-8-13(11-21)12-22-4)20-15-14-7-6-10-23-16(14)18(15,2)3;/h13-16H,5-12H2,1-4H3,(H,19,20);1H
InChIKeyIGNIYVFVEYWVJU-UHFFFAOYSA-N
MW451.39 g/mol
LogP2.74
Rot. Bonds4

About N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119162471) has the molecular formula C18H34IN3O2 and a molecular weight of 451.39 g/mol. Its IUPAC name is N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119162471
Molecular FormulaC18H34IN3O2
Molecular Weight451.39 g/mol
Exact Mass451.17
IUPAC NameN-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCC/N=C(/NC1C2CCCOC2C1(C)C)N1CCC(COC)C1.I
InChIInChI=1S/C18H33N3O2.HI/c1-5-19-17(21-9-8-13(11-21)12-22-4)20-15-14-7-6-10-23-16(14)18(15,2)3;/h13-16H,5-12H2,1-4H3,(H,19,20);1H
InChIKeyIGNIYVFVEYWVJU-UHFFFAOYSA-N
XLogP2.74
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
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

N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 119162466
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 119162692
methyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 119161277
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
CID 119161440
4-cyclopropyl-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-oxopiperazine-1-carboximidamide
CID 119162776
4-(cyclopentylmethoxy)-N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 119163102
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 119162117
1-cyclobutyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine;hydroiodide
CID 119154557
ethyl 1-[N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 119161217
N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
CID 109403557
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111459187
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine
CID 119163109

Frequently Asked Questions

What is the IUPAC name of N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 119162471) is N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CC/N=C(/NC1C2CCCOC2C1(C)C)N1CCC(COC)C1.I.
What is the InChIKey of N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IGNIYVFVEYWVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2.HI/c1-5-19-17(21-9-8-13(11-21)12-22-4)20-15-14-7-6-10-23-16(14)18(15,2)3;/h13-16H,5-12H2,1-4H3,(H,19,20);1H.
What are the key properties of N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 451.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119162471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).