3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one

C19H22N2O2 — CID 22157434

IUPAC3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one
SMILESCCc1cccc(N2CC(C)OC(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C19H22N2O2/c1-3-16-10-7-11-18(12-16)20-13-15(2)23-19(22)21(20)14-17-8-5-4-6-9-17/h4-12,15H,3,13-14H2,1-2H3
InChIKeyDEKYPAXLCOAIMF-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.01
Rot. Bonds4

About 3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one

3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one (PubChem CID 22157434) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one
PubChem CID22157434
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one
SMILESCCc1cccc(N2CC(C)OC(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C19H22N2O2/c1-3-16-10-7-11-18(12-16)20-13-15(2)23-19(22)21(20)14-17-8-5-4-6-9-17/h4-12,15H,3,13-14H2,1-2H3
InChIKeyDEKYPAXLCOAIMF-UHFFFAOYSA-N
XLogP4.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of 3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one (CID 22157434) is 3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for 3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for 3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one is CCc1cccc(N2CC(C)OC(=O)N2Cc2ccccc2)c1.
What is the InChIKey of 3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one?
The InChIKey is DEKYPAXLCOAIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-3-16-10-7-11-18(12-16)20-13-15(2)23-19(22)21(20)14-17-8-5-4-6-9-17/h4-12,15H,3,13-14H2,1-2H3.
What are the key properties of 3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one?
3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one has a molecular weight of 310.40 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(3-ethylphenyl)-6-methyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 22157434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).