ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate

C20H20N2O4 — CID 108806024

IUPACethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cc2noc3cc(C)cc(C)c23)c1
InChIInChI=1S/C20H20N2O4/c1-4-25-20(24)14-6-5-7-15(10-14)21-18(23)11-16-19-13(3)8-12(2)9-17(19)26-22-16/h5-10H,4,11H2,1-3H3,(H,21,23)
InChIKeyCJZAQXZBXMXIQI-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.80
Rot. Bonds5

About ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate

ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate (PubChem CID 108806024) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
PubChem CID108806024
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nameethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cc2noc3cc(C)cc(C)c23)c1
InChIInChI=1S/C20H20N2O4/c1-4-25-20(24)14-6-5-7-15(10-14)21-18(23)11-16-19-13(3)8-12(2)9-17(19)26-22-16/h5-10H,4,11H2,1-3H3,(H,21,23)
InChIKeyCJZAQXZBXMXIQI-UHFFFAOYSA-N
XLogP3.80
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794230
ethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 108739233
N-[3-(dimethylamino)phenyl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108794386
2-(diethylamino)ethyl 4-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate
CID 108794344
N-(4-bromo-3-methylphenyl)-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108805971
diethyl 2-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-5-methylfuran-3,4-dicarboxylate
CID 108739499
ethyl 3-[[2-(2,5-dimethylphenyl)acetyl]amino]benzoate
CID 38005419
3-[[2-(5,7-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoic acid
CID 108794443
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[(3,5-dimethylbenzoyl)amino]benzoate
CID 17066429
N-[4-(benzylsulfamoyl)phenyl]-2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetamide
CID 108806054

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate (CID 108806024) is ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cc2noc3cc(C)cc(C)c23)c1.
What is the InChIKey of ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate?
The InChIKey is CJZAQXZBXMXIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-4-25-20(24)14-6-5-7-15(10-14)21-18(23)11-16-19-13(3)8-12(2)9-17(19)26-22-16/h5-10H,4,11H2,1-3H3,(H,21,23).
What are the key properties of ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate?
ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate has a molecular weight of 352.39 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(4,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]benzoate is sourced from PubChem (CID 108806024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).