dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C22H22N2O6 — CID 168633964

IUPACdimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)c3ccccc3)c(C)c2)COC1
InChIInChI=1S/C22H22N2O6/c1-14-11-16(9-10-18(14)23-20(25)15-7-5-4-6-8-15)24-13-30-12-17(21(26)28-2)19(24)22(27)29-3/h4-11H,12-13H2,1-3H3,(H,23,25)
InChIKeySGSQYOAHAUQTJX-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.64
Rot. Bonds5

About dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633964) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633964
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namedimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)c3ccccc3)c(C)c2)COC1
InChIInChI=1S/C22H22N2O6/c1-14-11-16(9-10-18(14)23-20(25)15-7-5-4-6-8-15)24-13-30-12-17(21(26)28-2)19(24)22(27)29-3/h4-11H,12-13H2,1-3H3,(H,23,25)
InChIKeySGSQYOAHAUQTJX-UHFFFAOYSA-N
XLogP2.64
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(2-benzamido-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632952
dimethyl 3-[4-(2,2-dimethylpropanoylamino)-3-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632337
dimethyl 3-[3-(methanesulfonamido)-4-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632138
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
dimethyl 3-(1-methyl-2-phenylbenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634761
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
dimethyl 3-[4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631943
[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]boronic acid
CID 168631517
dimethyl 3-(2-oxo-1,3-dihydroinden-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635496
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-[3-iodo-4-(trifluoromethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635027

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633964) is dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(NC(=O)c3ccccc3)c(C)c2)COC1.
What is the InChIKey of dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is SGSQYOAHAUQTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-14-11-16(9-10-18(14)23-20(25)15-7-5-4-6-8-15)24-13-30-12-17(21(26)28-2)19(24)22(27)29-3/h4-11H,12-13H2,1-3H3,(H,23,25).
What are the key properties of dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(4-benzamido-3-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).