3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile

C17H20N4O — CID 10541977

IUPAC3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCN(C3CN4CCC3CC4)C2=O)c1
InChIInChI=1S/C17H20N4O/c18-11-13-2-1-3-15(10-13)20-8-9-21(17(20)22)16-12-19-6-4-14(16)5-7-19/h1-3,10,14,16H,4-9,12H2
InChIKeyQBMMLFZSTAUKII-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.89
Rot. Bonds2

About 3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile

3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile (PubChem CID 10541977) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile
PubChem CID10541977
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCN(C3CN4CCC3CC4)C2=O)c1
InChIInChI=1S/C17H20N4O/c18-11-13-2-1-3-15(10-13)20-8-9-21(17(20)22)16-12-19-6-4-14(16)5-7-19/h1-3,10,14,16H,4-9,12H2
InChIKeyQBMMLFZSTAUKII-UHFFFAOYSA-N
XLogP1.89
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-(3-trifluoromethyl-phenyl)-imidazolidin-2-one
CID 10545037
8K5G4U34CU
CID 44249745
C2Pjp69bqr
CID 44622882
1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-m-tolyl-imidazolidin-2-one
CID 10517268
1-(1-Aza-bicyclo[2.2.2]oct-3-yl)-3-phenyl-imidazolidin-2-one
CID 10730827
1-[2-(4-Benzyl-piperidin-1-yl)-ethyl]-3-(3-cyano-phenyl)-urea
CID 44295130
2-Fluoro-5-[2-oxo-3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]imidazolidin-1-yl]benzonitrile
CID 45271516
3-[2-Oxo-3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]imidazolidin-1-yl]benzonitrile
CID 45272434
2-Fluoro-5-[2-oxo-3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]imidazolidin-1-yl]benzonitrile
CID 45273293
N-(4-cyanophenyl)-4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]piperazine-1-carboxamide
CID 70696470
1-Benzyl-1-(1-butylpiperidin-4-yl)-3-(3-cyanophenyl)urea
CID 126711610
(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3-cyano-4-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 129105360

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile?
The IUPAC name of 3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile (CID 10541977) is 3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile is N#Cc1cccc(N2CCN(C3CN4CCC3CC4)C2=O)c1.
What is the InChIKey of 3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile?
The InChIKey is QBMMLFZSTAUKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c18-11-13-2-1-3-15(10-13)20-8-9-21(17(20)22)16-12-19-6-4-14(16)5-7-19/h1-3,10,14,16H,4-9,12H2.
What are the key properties of 3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile?
3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile has a molecular weight of 296.37 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-azabicyclo[2.2.2]octan-3-yl)-2-oxoimidazolidin-1-yl]benzonitrile is sourced from PubChem (CID 10541977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).