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

C22H23ClN2O5 — CID 168632701

IUPACdimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2NC(C)c2ccccc2)COC1
InChIInChI=1S/C22H23ClN2O5/c1-14(15-7-5-4-6-8-15)24-18-10-9-16(23)11-19(18)25-13-30-12-17(21(26)28-2)20(25)22(27)29-3/h4-11,14,24H,12-13H2,1-3H3
InChIKeyBOILVSWMZSRJPA-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.91
Rot. Bonds6

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

dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632701) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632701
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Namedimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2NC(C)c2ccccc2)COC1
InChIInChI=1S/C22H23ClN2O5/c1-14(15-7-5-4-6-8-15)24-18-10-9-16(23)11-19(18)25-13-30-12-17(21(26)28-2)20(25)22(27)29-3/h4-11,14,24H,12-13H2,1-3H3
InChIKeyBOILVSWMZSRJPA-UHFFFAOYSA-N
XLogP3.91
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
dimethyl 3-(5-chloro-2-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635905
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
dimethyl 3-[5-methoxy-2-(2-methylpropanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633792
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635827
dimethyl 3-(2-benzamido-5-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632952
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870
dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632359
dimethyl 3-(2-pentan-3-yloxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634873
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-(2-propylsulfanylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632956

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632701) is dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2NC(C)c2ccccc2)COC1.
What is the InChIKey of dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is BOILVSWMZSRJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-14(15-7-5-4-6-8-15)24-18-10-9-16(23)11-19(18)25-13-30-12-17(21(26)28-2)20(25)22(27)29-3/h4-11,14,24H,12-13H2,1-3H3.
What are the key properties of dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 430.89 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[5-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).