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

C23H24N2O6 — CID 168632482

IUPACdimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCc2cccc(C)c2)COC1
InChIInChI=1S/C23H24N2O6/c1-15-7-6-8-16(11-15)12-24-21(26)17-9-4-5-10-19(17)25-14-31-13-18(22(27)29-2)20(25)23(28)30-3/h4-11H,12-14H2,1-3H3,(H,24,26)
InChIKeyNJNBPCWSCVVEOI-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.32
Rot. Bonds6

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

dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632482) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632482
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Namedimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCc2cccc(C)c2)COC1
InChIInChI=1S/C23H24N2O6/c1-15-7-6-8-16(11-15)12-24-21(26)17-9-4-5-10-19(17)25-14-31-13-18(22(27)29-2)20(25)23(28)30-3/h4-11H,12-14H2,1-3H3,(H,24,26)
InChIKeyNJNBPCWSCVVEOI-UHFFFAOYSA-N
XLogP2.32
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[2-(3-morpholin-4-ylpropylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632827
dimethyl 3-[2-[(3,4-dimethoxyphenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635835
dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634651
dimethyl 3-[2-[(4-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634202
dimethyl 3-(4-methyl-2-methylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635544
dimethyl 3-(4-propylnaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634193
dimethyl 3-[2-(2-pyridin-4-ylethyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635365
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870
dimethyl 3-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633095
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633780
2,3-dihydroxy-N-[(3-methylphenyl)methyl]benzamide
CID 114343999

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632482) is dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NCc2cccc(C)c2)COC1.
What is the InChIKey of dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is NJNBPCWSCVVEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-15-7-6-8-16(11-15)12-24-21(26)17-9-4-5-10-19(17)25-14-31-13-18(22(27)29-2)20(25)23(28)30-3/h4-11H,12-14H2,1-3H3,(H,24,26).
What are the key properties of dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 424.45 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-[(3-methylphenyl)methylcarbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).