4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one

C10H18N2O — CID 21354405

IUPAC4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCCCC1NC2(CC)CC1NC2=O
InChIInChI=1S/C10H18N2O/c1-3-5-7-8-6-10(4-2,12-7)9(13)11-8/h7-8,12H,3-6H2,1-2H3,(H,11,13)
InChIKeyFBHMDXVETMEBQF-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.80
Rot. Bonds3

About 4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one

4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 21354405) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID21354405
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCCCC1NC2(CC)CC1NC2=O
InChIInChI=1S/C10H18N2O/c1-3-5-7-8-6-10(4-2,12-7)9(13)11-8/h7-8,12H,3-6H2,1-2H3,(H,11,13)
InChIKeyFBHMDXVETMEBQF-UHFFFAOYSA-N
XLogP0.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 21354405) is 4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one is CCCC1NC2(CC)CC1NC2=O.
What is the InChIKey of 4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is FBHMDXVETMEBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-5-7-8-6-10(4-2,12-7)9(13)11-8/h7-8,12H,3-6H2,1-2H3,(H,11,13).
What are the key properties of 4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one?
4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 182.27 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-propyl-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 21354405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).