dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate

C23H26N2O5 — CID 564054

IUPACdimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(NCc2ccccc2)C=C(C)C(C(=O)OC)C1c1c(C)noc1C
InChIInChI=1S/C23H26N2O5/c1-13-11-17(24-12-16-9-7-6-8-10-16)20(23(27)29-5)21(18(13)22(26)28-4)19-14(2)25-30-15(19)3/h6-11,18,21,24H,12H2,1-5H3
InChIKeyNBTGTQAHFOYEBF-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.34
Rot. Bonds6

About dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate

dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate (PubChem CID 564054) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate
PubChem CID564054
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namedimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate
SMILESCOC(=O)C1=C(NCc2ccccc2)C=C(C)C(C(=O)OC)C1c1c(C)noc1C
InChIInChI=1S/C23H26N2O5/c1-13-11-17(24-12-16-9-7-6-8-10-16)20(23(27)29-5)21(18(13)22(26)28-4)19-14(2)25-30-15(19)3/h6-11,18,21,24H,12H2,1-5H3
InChIKeyNBTGTQAHFOYEBF-UHFFFAOYSA-N
XLogP3.34
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355
dimethyl 6-methyl-4-(methylamino)-2-[4-(trifluoromethyl)phenyl]cyclohexa-3,5-diene-1,3-dicarboxylate
CID 15813207
methyl 3-(benzylamino)-5-(4-nitrophenyl)-1,2-oxazole-4-carboxylate
CID 134954109
methyl 4-(benzylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-1H-quinoline-7-carboxylate
CID 121334128
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-(benzylamino)-3-nitrobenzoate
CID 4884982
dimethyl (1R,2R)-2-(4-fluorophenyl)-6-methyl-4-(4-methylanilino)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 981497
N-benzyl-5-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl]pyrimidin-2-amine
CID 77080114
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 8954963
4-(benzylamino)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxyquinoline-3-carboxamide
CID 70691698
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2681447
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-phenoxyethyl)urea
CID 47863203

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate (CID 564054) is dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate is COC(=O)C1=C(NCc2ccccc2)C=C(C)C(C(=O)OC)C1c1c(C)noc1C.
What is the InChIKey of dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate?
The InChIKey is NBTGTQAHFOYEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-13-11-17(24-12-16-9-7-6-8-10-16)20(23(27)29-5)21(18(13)22(26)28-4)19-14(2)25-30-15(19)3/h6-11,18,21,24H,12H2,1-5H3.
What are the key properties of dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate?
dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate has a molecular weight of 410.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(benzylamino)-2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methylcyclohexa-3,5-diene-1,3-dicarboxylate is sourced from PubChem (CID 564054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).