N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide

C25H37N3O2 — CID 109403557

IUPACN'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCOC2C12CCCC2)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C25H37N3O2/c1-2-26-24(27-22-21-11-15-30-23(21)25(22)12-6-7-13-25)28-14-10-20(16-28)18-29-17-19-8-4-3-5-9-19/h3-5,8-9,20-23H,2,6-7,10-18H2,1H3,(H,26,27)
InChIKeyYILPXNPRNXLTQE-UHFFFAOYSA-N
MW411.59 g/mol
LogP3.84
Rot. Bonds6

About N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide

N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide (PubChem CID 109403557) has the molecular formula C25H37N3O2 and a molecular weight of 411.59 g/mol. Its IUPAC name is N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
PubChem CID109403557
Molecular FormulaC25H37N3O2
Molecular Weight411.59 g/mol
Exact Mass411.29
IUPAC NameN'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCOC2C12CCCC2)N1CCC(COCc2ccccc2)C1
InChIInChI=1S/C25H37N3O2/c1-2-26-24(27-22-21-11-15-30-23(21)25(22)12-6-7-13-25)28-14-10-20(16-28)18-29-17-19-8-4-3-5-9-19/h3-5,8-9,20-23H,2,6-7,10-18H2,1H3,(H,26,27)
InChIKeyYILPXNPRNXLTQE-UHFFFAOYSA-N
XLogP3.84
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 53.84
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'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide
CID 109391588
N'-ethyl-3-morpholin-4-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
CID 109405259
N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109391587
N-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 119162466
3-(diethylaminomethyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
CID 109406238
N-ethyl-N'-[(4-hydroxyoxan-4-yl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527420
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
N-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-N'-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162471
ethyl 1-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperidine-4-carboxylate;hydroiodide
CID 109391543
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide
CID 109402201
2-methyl-1-(2-phenylmethoxyethyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393777

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide (CID 109403557) is N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide is CC/N=C(/NC1C2CCOC2C12CCCC2)N1CCC(COCc2ccccc2)C1.
What is the InChIKey of N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide?
The InChIKey is YILPXNPRNXLTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O2/c1-2-26-24(27-22-21-11-15-30-23(21)25(22)12-6-7-13-25)28-14-10-20(16-28)18-29-17-19-8-4-3-5-9-19/h3-5,8-9,20-23H,2,6-7,10-18H2,1H3,(H,26,27).
What are the key properties of N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide?
N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide has a molecular weight of 411.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-3-(phenylmethoxymethyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 109403557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).