dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H22N2O6 — CID 168632363

IUPACdimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCC(=O)Nc1ccc(C)c(N2COCC(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C18H22N2O6/c1-5-15(21)19-12-7-6-11(2)14(8-12)20-10-26-9-13(17(22)24-3)16(20)18(23)25-4/h6-8H,5,9-10H2,1-4H3,(H,19,21)
InChIKeyPYPNFWQZCXQRPA-UHFFFAOYSA-N
MW362.38 g/mol
LogP1.74
Rot. Bonds5

About dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632363) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632363
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namedimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCC(=O)Nc1ccc(C)c(N2COCC(C(=O)OC)=C2C(=O)OC)c1
InChIInChI=1S/C18H22N2O6/c1-5-15(21)19-12-7-6-11(2)14(8-12)20-10-26-9-13(17(22)24-3)16(20)18(23)25-4/h6-8H,5,9-10H2,1-4H3,(H,19,21)
InChIKeyPYPNFWQZCXQRPA-UHFFFAOYSA-N
XLogP1.74
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632363) is dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCC(=O)Nc1ccc(C)c(N2COCC(C(=O)OC)=C2C(=O)OC)c1.
What is the InChIKey of dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is PYPNFWQZCXQRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-5-15(21)19-12-7-6-11(2)14(8-12)20-10-26-9-13(17(22)24-3)16(20)18(23)25-4/h6-8H,5,9-10H2,1-4H3,(H,19,21).
What are the key properties of dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 362.38 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-methyl-5-(propanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).