1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone

C13H20N4O — CID 79970332

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
SMILESCCn1ccnc1CC(=O)C1CN2CCN1CC2
InChIInChI=1S/C13H20N4O/c1-2-16-4-3-14-13(16)9-12(18)11-10-15-5-7-17(11)8-6-15/h3-4,11H,2,5-10H2,1H3
InChIKeyBFTBWVLBURGPDU-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.01
Rot. Bonds4

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone (PubChem CID 79970332) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
PubChem CID79970332
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
SMILESCCn1ccnc1CC(=O)C1CN2CCN1CC2
InChIInChI=1S/C13H20N4O/c1-2-16-4-3-14-13(16)9-12(18)11-10-15-5-7-17(11)8-6-15/h3-4,11H,2,5-10H2,1H3
InChIKeyBFTBWVLBURGPDU-UHFFFAOYSA-N
XLogP0.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,4-dimethylpiperazin-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744941
1-cyclobutyl-2-(1-ethylimidazol-2-yl)ethanone
CID 79744561
1-(3-bicyclo[3.1.0]hexanyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 115783536
1-(4-tert-butylcyclohexyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79744289
2-(1-ethylimidazol-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 105115224
1-(4,4-difluorocyclohexyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 105115196
1-(4-butylcyclohexyl)-2-(1-ethylimidazol-2-yl)ethanone
CID 115783452
1-(1,4-dithian-2-yl)-2-(1-ethylimidazol-2-yl)ethanone
CID 79972065
1-[2-(aminomethyl)cyclopentyl]-2-(1-ethylimidazol-2-yl)ethanone
CID 116584210
1-cyclopropyl-3-(1-ethylimidazol-2-yl)-1-hydroxypropan-2-one
CID 103455919
1,4-diazabicyclo[2.2.2]octan-2-yl-(1-ethylimidazol-2-yl)methanol
CID 79969029
1-(1-ethylimidazol-2-yl)-3,4-dimethylpentan-2-one
CID 115783502

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone (CID 79970332) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone is CCn1ccnc1CC(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone?
The InChIKey is BFTBWVLBURGPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-16-4-3-14-13(16)9-12(18)11-10-15-5-7-17(11)8-6-15/h3-4,11H,2,5-10H2,1H3.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone has a molecular weight of 248.33 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(1-ethylimidazol-2-yl)ethanone is sourced from PubChem (CID 79970332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).