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

C19H18N2O4 — CID 23774207

IUPAC[1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C19H18N2O4/c1-3-15(18(22)21-13-7-4-6-12(2)10-13)25-19(23)14-8-5-9-16-17(14)20-11-24-16/h4-11,15H,3H2,1-2H3,(H,21,22)
InChIKeyKTFXIIGAUUGDCP-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.71
Rot. Bonds5

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

[1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate (PubChem CID 23774207) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
PubChem CID23774207
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1cccc(C)c1
InChIInChI=1S/C19H18N2O4/c1-3-15(18(22)21-13-7-4-6-12(2)10-13)25-19(23)14-8-5-9-16-17(14)20-11-24-16/h4-11,15H,3H2,1-2H3,(H,21,22)
InChIKeyKTFXIIGAUUGDCP-UHFFFAOYSA-N
XLogP3.71
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23972279
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23888336
[1-(2-methyl-5-nitroanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23832083
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916198
[1-(3-methylanilino)-1-oxobutan-2-yl] 4-aminobenzoate
CID 23803282
[1-(3-methylanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23971966
(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-(2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23916024
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23916326
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888262
(2R)-2-(2,5-dimethylphenoxy)-N-(3-methylphenyl)butanamide
CID 93488050

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The IUPAC name of [1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate (CID 23774207) is [1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The canonical SMILES for [1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate is CCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1cccc(C)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The InChIKey is KTFXIIGAUUGDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-3-15(18(22)21-13-7-4-6-12(2)10-13)25-19(23)14-8-5-9-16-17(14)20-11-24-16/h4-11,15H,3H2,1-2H3,(H,21,22).
What are the key properties of [1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
[1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 23774207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).