3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile

C19H19N3O — CID 134106632

IUPAC3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
SMILESN#CN1C2CCC(CC2)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H19N3O/c20-14-21-15-6-8-16(9-7-15)22(21)17-10-12-19(13-11-17)23-18-4-2-1-3-5-18/h1-5,10-13,15-16H,6-9H2
InChIKeyUZDLFMUYYIOUGZ-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.31
Rot. Bonds3

About 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile

3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile (PubChem CID 134106632) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
PubChem CID134106632
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
SMILESN#CN1C2CCC(CC2)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H19N3O/c20-14-21-15-6-8-16(9-7-15)22(21)17-10-12-19(13-11-17)23-18-4-2-1-3-5-18/h1-5,10-13,15-16H,6-9H2
InChIKeyUZDLFMUYYIOUGZ-UHFFFAOYSA-N
XLogP4.31
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile 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

3-(4-aminophenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile
CID 134100639
(3R)-1-(4-phenoxyphenyl)pyrrolidin-3-amine
CID 51663674
1-oxo-2-(4-phenoxyphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534656
(1R,5S)-1-methyl-2-(4-phenoxyphenyl)-2-azabicyclo[3.1.0]hexane
CID 11448484
iron;phenoxybenzene
CID 174434720
potassium phenoxybenzene
CID 19858586
CID 159259752
CID 159259752
3-bromo-1-(4-phenoxyphenyl)pyrrolidin-2-one
CID 63788916
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270
1-(4-phenoxyphenyl)piperazine
CID 3017356
(1R,4R)-2-(4-phenoxyphenyl)-5-phenylbicyclo[2.2.2]octa-2,5-diene
CID 59051323
2-(4-phenoxyphenoxy)acetonitrile
CID 22688450

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile?
The IUPAC name of 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile (CID 134106632) is 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile.
What is the SMILES notation for 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile?
The canonical SMILES for 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile is N#CN1C2CCC(CC2)N1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile?
The InChIKey is UZDLFMUYYIOUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c20-14-21-15-6-8-16(9-7-15)22(21)17-10-12-19(13-11-17)23-18-4-2-1-3-5-18/h1-5,10-13,15-16H,6-9H2.
What are the key properties of 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile?
3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile has a molecular weight of 305.38 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-2,3-diazabicyclo[2.2.2]octane-2-carbonitrile is sourced from PubChem (CID 134106632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).