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

C22H36N4O3 — CID 109402201

IUPACN'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H36N4O3/c1-2-23-21(24-18-16-7-15-29-19(16)22(18)8-3-4-9-22)26-12-10-25(11-13-26)20(27)17-6-5-14-28-17/h16-19H,2-15H2,1H3,(H,23,24)
InChIKeyHQHOSAJKHRHEKX-UHFFFAOYSA-N
MW404.56 g/mol
LogP1.62
Rot. Bonds3

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

N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide (PubChem CID 109402201) has the molecular formula C22H36N4O3 and a molecular weight of 404.56 g/mol. Its IUPAC name is N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide
PubChem CID109402201
Molecular FormulaC22H36N4O3
Molecular Weight404.56 g/mol
Exact Mass404.28
IUPAC NameN'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide
SMILESCC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H36N4O3/c1-2-23-21(24-18-16-7-15-29-19(16)22(18)8-3-4-9-22)26-12-10-25(11-13-26)20(27)17-6-5-14-28-17/h16-19H,2-15H2,1H3,(H,23,24)
InChIKeyHQHOSAJKHRHEKX-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 51.62
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-(morpholine-4-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperidine-1-carboximidamide
CID 109402621
2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 109402806
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-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide
CID 109391588
N'-ethyl-4-(furan-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpiperazine-1-carboximidamide;hydroiodide
CID 109391587
2-[4-(N'-ethyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 109392974
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-3-pyrrolidin-1-yl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395046
ethyl 4-(N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylcarbamimidoyl)piperazine-1-carboxylate
CID 109391564
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-4-(2-methylpropanoyl)piperazine-1-carboximidamide
CID 119161440

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide (CID 109402201) is N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide is CC/N=C(/NC1C2CCOC2C12CCCC2)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide?
The InChIKey is HQHOSAJKHRHEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3/c1-2-23-21(24-18-16-7-15-29-19(16)22(18)8-3-4-9-22)26-12-10-25(11-13-26)20(27)17-6-5-14-28-17/h16-19H,2-15H2,1H3,(H,23,24).
What are the key properties of N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide?
N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide has a molecular weight of 404.56 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-4-(oxolane-2-carbonyl)-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 109402201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).