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

C20H19N3O5 — CID 23972279

IUPAC[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H19N3O5/c1-3-16(19(25)23-14-9-7-13(8-10-14)22-12(2)24)28-20(26)15-5-4-6-17-18(15)21-11-27-17/h4-11,16H,3H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZTKDUYAFSFWQGQ-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.36
Rot. Bonds6

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

[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate (PubChem CID 23972279) 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-4-carboxylate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
PubChem CID23972279
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C20H19N3O5/c1-3-16(19(25)23-14-9-7-13(8-10-14)22-12(2)24)28-20(26)15-5-4-6-17-18(15)21-11-27-17/h4-11,16H,3H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyZTKDUYAFSFWQGQ-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-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23774207
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23888336
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916326
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916198
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916024
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888262
[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23744818
(1-anilino-1-oxobutan-2-yl) 2-methylsulfonylbenzoate
CID 18122176
(1-anilino-1-oxobutan-2-yl) 2-(methylamino)benzoate
CID 18122285
(1-anilino-1-oxobutan-2-yl) 2-amino-3-methylbenzoate
CID 18122534
[1-(3,5-dichloroanilino)-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23860479
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23744892

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate (CID 23972279) is [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate is CCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The InChIKey is ZTKDUYAFSFWQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-3-16(19(25)23-14-9-7-13(8-10-14)22-12(2)24)28-20(26)15-5-4-6-17-18(15)21-11-27-17/h4-11,16H,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-4-carboxylate?
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-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-4-carboxylate is sourced from PubChem (CID 23972279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).