2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one

C13H24N2O — CID 171158795

IUPAC2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one
SMILESCCN1C(=O)CCCC2NCCCCC21C
InChIInChI=1S/C13H24N2O/c1-3-15-12(16)8-6-7-11-13(15,2)9-4-5-10-14-11/h11,14H,3-10H2,1-2H3
InChIKeyAGMVDXCVFODAOD-UHFFFAOYSA-N
MW224.35 g/mol
LogP1.92
Rot. Bonds1

About 2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one

2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one (PubChem CID 171158795) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one.

Molecular Properties

Compound Name2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one
PubChem CID171158795
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one
SMILESCCN1C(=O)CCCC2NCCCCC21C
InChIInChI=1S/C13H24N2O/c1-3-15-12(16)8-6-7-11-13(15,2)9-4-5-10-14-11/h11,14H,3-10H2,1-2H3
InChIKeyAGMVDXCVFODAOD-UHFFFAOYSA-N
XLogP1.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The IUPAC name of 2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one (CID 171158795) is 2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one.
What is the SMILES notation for 2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The canonical SMILES for 2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one is CCN1C(=O)CCCC2NCCCCC21C.
What is the InChIKey of 2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one?
The InChIKey is AGMVDXCVFODAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O/c1-3-15-12(16)8-6-7-11-13(15,2)9-4-5-10-14-11/h11,14H,3-10H2,1-2H3.
What are the key properties of 2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one?
2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one has a molecular weight of 224.35 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one is sourced from PubChem (CID 171158795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).