N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid

C20H21N3O6 — CID 20981791

IUPACN-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid
SMILESCCNC(=O)C(=O)Nc1ccc(C)cc1.O=C(O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C11H14N2O2.C9H7NO4/c1-3-12-10(14)11(15)13-9-6-4-8(2)5-7-9;11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h4-7H,3H2,1-2H3,(H,12,14)(H,13,15);1-4H,5H2,(H,11,12)
InChIKeyGDTNFACULBWLMP-UHFFFAOYSA-N
MW399.40 g/mol
LogP1.75
Rot. Bonds4

About N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid

N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid (PubChem CID 20981791) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid.

Molecular Properties

Compound NameN-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid
PubChem CID20981791
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid
SMILESCCNC(=O)C(=O)Nc1ccc(C)cc1.O=C(O)Cn1c(=O)oc2ccccc21
InChIInChI=1S/C11H14N2O2.C9H7NO4/c1-3-12-10(14)11(15)13-9-6-4-8(2)5-7-9;11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h4-7H,3H2,1-2H3,(H,12,14)(H,13,15);1-4H,5H2,(H,11,12)
InChIKeyGDTNFACULBWLMP-UHFFFAOYSA-N
XLogP1.75
TPSA130.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[methyl-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propyl]-N'-(4-methylphenyl)oxamide
CID 5302171
2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 17313268
2-(2-oxo-1,3-benzoxazol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2973944
N-(2,4-dimethylphenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 1081528
N-butyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 4808042
N-(2-ethylbutyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 115612682
N-(4-methylsulfanylphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42370403
N-tert-butyl-4-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]benzamide
CID 15991852
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 1293188
N-[4-(dimethylsulfamoyl)phenyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 2579264
2-methyl-3-[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]propanoic acid
CID 62676565
N,N-dimethyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 672457

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid?
The IUPAC name of N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid (CID 20981791) is N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid.
What is the SMILES notation for N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid?
The canonical SMILES for N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid is CCNC(=O)C(=O)Nc1ccc(C)cc1.O=C(O)Cn1c(=O)oc2ccccc21.
What is the InChIKey of N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid?
The InChIKey is GDTNFACULBWLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2.C9H7NO4/c1-3-12-10(14)11(15)13-9-6-4-8(2)5-7-9;11-8(12)5-10-6-3-1-2-4-7(6)14-9(10)13/h4-7H,3H2,1-2H3,(H,12,14)(H,13,15);1-4H,5H2,(H,11,12).
What are the key properties of N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid?
N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid has a molecular weight of 399.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(4-methylphenyl)oxamide;2-(2-oxo-1,3-benzoxazol-3-yl)acetic acid is sourced from PubChem (CID 20981791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).