4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile

C25H22N4O2 — CID 143851389

IUPAC4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile
SMILESCc1c(C#N)ccc(NC(c2nnc(-c3ccccc3)o2)C(O)c2ccccc2)c1C
InChIInChI=1S/C25H22N4O2/c1-16-17(2)21(14-13-20(16)15-26)27-22(23(30)18-9-5-3-6-10-18)25-29-28-24(31-25)19-11-7-4-8-12-19/h3-14,22-23,27,30H,1-2H3
InChIKeyUOUPEMIHCBOSOU-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.11
Rot. Bonds6

About 4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile

4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile (PubChem CID 143851389) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile
PubChem CID143851389
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile
SMILESCc1c(C#N)ccc(NC(c2nnc(-c3ccccc3)o2)C(O)c2ccccc2)c1C
InChIInChI=1S/C25H22N4O2/c1-16-17(2)21(14-13-20(16)15-26)27-22(23(30)18-9-5-3-6-10-18)25-29-28-24(31-25)19-11-7-4-8-12-19/h3-14,22-23,27,30H,1-2H3
InChIKeyUOUPEMIHCBOSOU-UHFFFAOYSA-N
XLogP5.11
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile?
The IUPAC name of 4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile (CID 143851389) is 4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile is Cc1c(C#N)ccc(NC(c2nnc(-c3ccccc3)o2)C(O)c2ccccc2)c1C.
What is the InChIKey of 4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile?
The InChIKey is UOUPEMIHCBOSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-16-17(2)21(14-13-20(16)15-26)27-22(23(30)18-9-5-3-6-10-18)25-29-28-24(31-25)19-11-7-4-8-12-19/h3-14,22-23,27,30H,1-2H3.
What are the key properties of 4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile?
4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile has a molecular weight of 410.48 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-2,3-dimethylbenzonitrile is sourced from PubChem (CID 143851389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).