[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate

C20H19N3O5 — CID 23916326

IUPAC[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H19N3O5/c1-3-17(19(25)23-15-7-5-14(6-8-15)22-12(2)24)28-20(26)13-4-9-16-18(10-13)27-11-21-16/h4-11,17H,3H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIUGXYZFQZCWINV-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.36
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate

[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23916326) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
PubChem CID23916326
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H19N3O5/c1-3-17(19(25)23-15-7-5-14(6-8-15)22-12(2)24)28-20(26)13-4-9-16-18(10-13)27-11-21-16/h4-11,17H,3H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyIUGXYZFQZCWINV-UHFFFAOYSA-N
XLogP3.36
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 25035689
[1-[(6-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23774273
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23972279
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944152
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
[1-(4-iodoanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23971984
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23887995
[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23832000
4-[2-(3-aminobenzoyl)oxybutanoylamino]benzoic acid
CID 23745029
[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23860248
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944010
[1-(1,3-benzodioxol-5-ylamino)-1-oxobutan-2-yl] 2,3-diphenylquinoxaline-6-carboxylate
CID 23832104

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate (CID 23916326) is [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate is CCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
The InChIKey is IUGXYZFQZCWINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-3-17(19(25)23-15-7-5-14(6-8-15)22-12(2)24)28-20(26)13-4-9-16-18(10-13)27-11-21-16/h4-11,17H,3H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate?
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23916326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).