N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide

C21H30N4O3 — CID 109391588

IUPACN'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCOC2C12CCC2)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H30N4O3/c1-2-22-20(23-17-15-6-14-28-18(15)21(17)7-4-8-21)25-11-9-24(10-12-25)19(26)16-5-3-13-27-16/h3,5,13,15,17-18H,2,4,6-12,14H2,1H3,(H,22,23)
InChIKeyLBVCWBMICZJBOP-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.96
Rot. Bonds3

About N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide

N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide (PubChem CID 109391588) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide
PubChem CID109391588
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC NameN'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCOC2C12CCC2)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C21H30N4O3/c1-2-22-20(23-17-15-6-14-28-18(15)21(17)7-4-8-21)25-11-9-24(10-12-25)19(26)16-5-3-13-27-16/h3,5,13,15,17-18H,2,4,6-12,14H2,1H3,(H,22,23)
InChIKeyLBVCWBMICZJBOP-UHFFFAOYSA-N
XLogP1.96
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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;hydroiodide
CID 109391587
4-(furan-2-carbonyl)-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109401348
N-cyclobutyl-N'-ethyl-4-(furan-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119153276
N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide
CID 109402201
2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 109392636
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-4-(furan-2-carbonyl)-N-(2-methylcyclopropyl)piperazine-1-carboximidamide
CID 111167061
N'-ethyl-3-pyrrolidin-1-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395046
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'-ethyl-3-morpholin-4-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpyrrolidine-1-carboximidamide
CID 109405259
N',3,3-trimethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395325
N-cyclobutyl-4-(furan-2-carbonyl)-N'-methylpiperazine-1-carboximidamide
CID 119153283

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide (CID 109391588) is N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide is CC/N=C(/NC1C2CCOC2C12CCC2)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide?
The InChIKey is LBVCWBMICZJBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-22-20(23-17-15-6-14-28-18(15)21(17)7-4-8-21)25-11-9-24(10-12-25)19(26)16-5-3-13-27-16/h3,5,13,15,17-18H,2,4,6-12,14H2,1H3,(H,22,23).
What are the key properties of N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide?
N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide has a molecular weight of 386.50 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 109391588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).