dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H21N3O6 — CID 168632386

IUPACdimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)nc(C(C)O)n3C)COC1
InChIInChI=1S/C18H21N3O6/c1-10(22)16-19-13-7-11(5-6-14(13)20(16)2)21-9-27-8-12(17(23)25-3)15(21)18(24)26-4/h5-7,10,22H,8-9H2,1-4H3
InChIKeyYDAYZQNCGSOSLT-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.02
Rot. Bonds4

About dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632386) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632386
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Namedimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)nc(C(C)O)n3C)COC1
InChIInChI=1S/C18H21N3O6/c1-10(22)16-19-13-7-11(5-6-14(13)20(16)2)21-9-27-8-12(17(23)25-3)15(21)18(24)26-4/h5-7,10,22H,8-9H2,1-4H3
InChIKeyYDAYZQNCGSOSLT-UHFFFAOYSA-N
XLogP1.02
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 3-(1-methyl-2-phenylbenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634761
dimethyl 3-(4-hydroxy-3-propan-2-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635545
dimethyl 3-[1-(3-methylphenyl)benzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633285
dimethyl 3-(4-methoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 102280773
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-(1,3-diethyl-2-oxobenzimidazol-5-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633701
dimethyl 3-[3-chloro-4-(dimethylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632059
dimethyl 3-(3-chloroisoquinolin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635201
[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

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632386) is dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)nc(C(C)O)n3C)COC1.
What is the InChIKey of dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is YDAYZQNCGSOSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-10(22)16-19-13-7-11(5-6-14(13)20(16)2)21-9-27-8-12(17(23)25-3)15(21)18(24)26-4/h5-7,10,22H,8-9H2,1-4H3.
What are the key properties of dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 375.38 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(1-hydroxyethyl)-1-methylbenzimidazol-5-yl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).