N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide

C22H26N2O5 — CID 121282896

IUPACN-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1C.COc1ccc(NC(=O)CC(C)=O)cc1
InChIInChI=1S/C11H13NO3.C11H13NO2/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9;1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14);3-6H,7H2,1-2H3,(H,12,14)
InChIKeyQSAZOOVUOBJQII-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.53
Rot. Bonds7

About N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide

N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide (PubChem CID 121282896) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide
PubChem CID121282896
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccccc1C.COc1ccc(NC(=O)CC(C)=O)cc1
InChIInChI=1S/C11H13NO3.C11H13NO2/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9;1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14);3-6H,7H2,1-2H3,(H,12,14)
InChIKeyQSAZOOVUOBJQII-UHFFFAOYSA-N
XLogP3.53
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-3-oxobutanamide
CID 7154
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
N-(4-methoxyphenyl)-2-(2-methylphenyl)acetamide
CID 6467093
N-(4-methoxyphenyl)-4-(3-oxobutanoylamino)benzamide
CID 110178700
N-(4-fluorophenyl)-N'-(2-methylphenyl)propanediamide
CID 108952924
2-N-(4-methoxyphenyl)-1-N-(2-methylphenyl)cyclopropane-1,2-dicarboxamide
CID 109140939
N'-(4-bromo-2-methylphenyl)-N-(4-methoxyphenyl)propanediamide
CID 108955636
N-(4-tert-butylphenyl)-N'-(2-methylphenyl)propanediamide
CID 108952923
[2-(4-methoxyanilino)-2-oxoethyl]carbamic acid
CID 67025275
2-(2-ethylanilino)-N-(4-methoxyphenyl)acetamide
CID 26439643
2-[[4,6-bis(2-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2027718

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide?
The IUPAC name of N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide (CID 121282896) is N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide is CC(=O)CC(=O)Nc1ccccc1C.COc1ccc(NC(=O)CC(C)=O)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide?
The InChIKey is QSAZOOVUOBJQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.C11H13NO2/c1-8(13)7-11(14)12-9-3-5-10(15-2)6-4-9;1-8-5-3-4-6-10(8)12-11(14)7-9(2)13/h3-6H,7H2,1-2H3,(H,12,14);3-6H,7H2,1-2H3,(H,12,14).
What are the key properties of N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide?
N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide has a molecular weight of 398.46 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-oxobutanamide;N-(2-methylphenyl)-3-oxobutanamide is sourced from PubChem (CID 121282896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).