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

C21H26N2O6 — CID 168634651

IUPACdimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NC2CCCCC2)COC1
InChIInChI=1S/C21H26N2O6/c1-27-20(25)16-12-29-13-23(18(16)21(26)28-2)17-11-7-6-10-15(17)19(24)22-14-8-4-3-5-9-14/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,22,24)
InChIKeyWCBQVZWFFUVZTQ-UHFFFAOYSA-N
MW402.45 g/mol
LogP2.14
Rot. Bonds5

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

dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168634651) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168634651
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namedimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NC2CCCCC2)COC1
InChIInChI=1S/C21H26N2O6/c1-27-20(25)16-12-29-13-23(18(16)21(26)28-2)17-11-7-6-10-15(17)19(24)22-14-8-4-3-5-9-14/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,22,24)
InChIKeyWCBQVZWFFUVZTQ-UHFFFAOYSA-N
XLogP2.14
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 3-[4-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634424
dimethyl 3-[2-[(4-fluorophenyl)carbamoyl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634202
dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633710
dimethyl 3-[2-(trifluoromethoxy)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636240
dimethyl 3-(2-pentan-3-yloxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634873
dimethyl 3-(2-cyclohexyloxy-5-fluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633894
dimethyl 3-[2-(2-methylpropylamino)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633870
dimethyl 3-(2-propylsulfanylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632956
dimethyl 3-(4-propylnaphthalen-1-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634193
N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 168514596
dimethyl 3-(5-chloro-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600790
3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-2-(3,5-dimethylanilino)benzoic acid
CID 168636207

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168634651) is dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccccc2C(=O)NC2CCCCC2)COC1.
What is the InChIKey of dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is WCBQVZWFFUVZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-27-20(25)16-12-29-13-23(18(16)21(26)28-2)17-11-7-6-10-15(17)19(24)22-14-8-4-3-5-9-14/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,22,24).
What are the key properties of dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[2-(cyclohexylcarbamoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168634651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).