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

C18H23ClN2O5 — CID 168633780

IUPACdimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCN(CC)c1c(Cl)cccc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C18H23ClN2O5/c1-5-20(6-2)16-13(19)8-7-9-14(16)21-11-26-10-12(17(22)24-3)15(21)18(23)25-4/h7-9H,5-6,10-11H2,1-4H3
InChIKeyNQFBGMHFFJCLFP-UHFFFAOYSA-N
MW382.84 g/mol
LogP2.58
Rot. Bonds6

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

dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168633780) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168633780
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Namedimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCCN(CC)c1c(Cl)cccc1N1COCC(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C18H23ClN2O5/c1-5-20(6-2)16-13(19)8-7-9-14(16)21-11-26-10-12(17(22)24-3)15(21)18(23)25-4/h7-9H,5-6,10-11H2,1-4H3
InChIKeyNQFBGMHFFJCLFP-UHFFFAOYSA-N
XLogP2.58
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-(2-propanoylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632752
dimethyl 3-[2-(methoxymethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632531
dimethyl 3-(3,4-dichloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632806
dimethyl 3-(2-pentan-3-yloxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634873
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
dimethyl 3-(2-propylsulfanylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632956
dimethyl 3-(2-methylbenzotriazol-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632314
dimethyl 3-[5-chloro-2-(ethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632212
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633869
dimethyl 3-(2,3-dihydro-1H-inden-4-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631901
dimethyl 3-(2-piperidin-1-ylsulfonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633167

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168633780) is dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is CCN(CC)c1c(Cl)cccc1N1COCC(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is NQFBGMHFFJCLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O5/c1-5-20(6-2)16-13(19)8-7-9-14(16)21-11-26-10-12(17(22)24-3)15(21)18(23)25-4/h7-9H,5-6,10-11H2,1-4H3.
What are the key properties of dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 382.84 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[3-chloro-2-(diethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168633780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).