3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one

C20H22N2O2 — CID 3064831

IUPAC3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one
SMILESCC1=NN(Cc2ccccc2)C(=O)OC1(C)c1ccc(C)c(C)c1
InChIInChI=1S/C20H22N2O2/c1-14-10-11-18(12-15(14)2)20(4)16(3)21-22(19(23)24-20)13-17-8-6-5-7-9-17/h5-12H,13H2,1-4H3
InChIKeyAVASGHFXDPIWSI-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.55
Rot. Bonds3

About 3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one

3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one (PubChem CID 3064831) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one
PubChem CID3064831
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one
SMILESCC1=NN(Cc2ccccc2)C(=O)OC1(C)c1ccc(C)c(C)c1
InChIInChI=1S/C20H22N2O2/c1-14-10-11-18(12-15(14)2)20(4)16(3)21-22(19(23)24-20)13-17-8-6-5-7-9-17/h5-12H,13H2,1-4H3
InChIKeyAVASGHFXDPIWSI-UHFFFAOYSA-N
XLogP4.55
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one?
The IUPAC name of 3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one (CID 3064831) is 3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one?
The canonical SMILES for 3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one is CC1=NN(Cc2ccccc2)C(=O)OC1(C)c1ccc(C)c(C)c1.
What is the InChIKey of 3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one?
The InChIKey is AVASGHFXDPIWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14-10-11-18(12-15(14)2)20(4)16(3)21-22(19(23)24-20)13-17-8-6-5-7-9-17/h5-12H,13H2,1-4H3.
What are the key properties of 3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one?
3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one has a molecular weight of 322.41 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(3,4-dimethylphenyl)-5,6-dimethyl-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 3064831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).