N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide

C17H31N3O2 — CID 119162466

IUPACN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCOC2C1(C)C)N1CCC(COC)C1
InChIInChI=1S/C17H31N3O2/c1-5-18-16(20-8-6-12(10-20)11-21-4)19-14-13-7-9-22-15(13)17(14,2)3/h12-15H,5-11H2,1-4H3,(H,18,19)
InChIKeyFBPFWGDMMLQQHX-UHFFFAOYSA-N
MW309.45 g/mol
LogP1.73
Rot. Bonds4

About N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide

N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 119162466) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID119162466
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC NameN-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCOC2C1(C)C)N1CCC(COC)C1
InChIInChI=1S/C17H31N3O2/c1-5-18-16(20-8-6-12(10-20)11-21-4)19-14-13-7-9-22-15(13)17(14,2)3/h12-15H,5-11H2,1-4H3,(H,18,19)
InChIKeyFBPFWGDMMLQQHX-UHFFFAOYSA-N
XLogP1.73
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.73
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'}

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Related Compounds

N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162471
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'-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
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide
CID 119161440
N'-ethyl-3-pyrrolidin-1-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395046
N'-ethyl-3-morpholin-4-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
CID 109405259
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109433497
tert-butyl 3-[[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104538167
tert-butyl N-[1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 109395031
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-2-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109407392

Frequently Asked Questions

What is the IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide (CID 119162466) is N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide is CC/N=C(/NC1C2CCOC2C1(C)C)N1CCC(COC)C1.
What is the InChIKey of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is FBPFWGDMMLQQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-5-18-16(20-8-6-12(10-20)11-21-4)19-14-13-7-9-22-15(13)17(14,2)3/h12-15H,5-11H2,1-4H3,(H,18,19).
What are the key properties of N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 309.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 119162466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).