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

C16H19ClN2O5 — CID 168632212

IUPACdimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCNc1ccc(Cl)cc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C16H19ClN2O5/c1-4-18-12-6-5-10(17)7-13(12)19-9-24-8-11(15(20)22-2)14(19)16(21)23-3/h5-7,18H,4,8-9H2,1-3H3
InChIKeyPIYOHKWZXXTHDP-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.17
Rot. Bonds5

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

dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632212) has the molecular formula C16H19ClN2O5 and a molecular weight of 354.79 g/mol. Its IUPAC name is dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632212
Molecular FormulaC16H19ClN2O5
Molecular Weight354.79 g/mol
Exact Mass354.10
IUPAC Namedimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCNc1ccc(Cl)cc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C16H19ClN2O5/c1-4-18-12-6-5-10(17)7-13(12)19-9-24-8-11(15(20)22-2)14(19)16(21)23-3/h5-7,18H,4,8-9H2,1-3H3
InChIKeyPIYOHKWZXXTHDP-UHFFFAOYSA-N
XLogP2.17
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-chloro-2-(1-phenylethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632701
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-chlorobenzenesulfonic acid
CID 168636140
dimethyl 3-(5-chloro-2,3-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636011
dimethyl 3-[5-fluoro-2-(2-methoxyethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634314
dimethyl 3-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631859
dimethyl 3-(2-acetamido-4-chloro-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632359
dimethyl 3-[5-methoxy-2-(2-methylpropanoylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633792
dimethyl 3-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635827
dimethyl 3-(2-chloro-3,5-difluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631847
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632212) is dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCNc1ccc(Cl)cc1N1COCC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is PIYOHKWZXXTHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O5/c1-4-18-12-6-5-10(17)7-13(12)19-9-24-8-11(15(20)22-2)14(19)16(21)23-3/h5-7,18H,4,8-9H2,1-3H3.
What are the key properties of dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 354.79 g/mol, XLogP of 2.17, 5 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-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).