N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide

C13H17NO2 — CID 115176241

IUPACN-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)c1ccc(C)c(C)c1
InChIInChI=1S/C13H17NO2/c1-9-5-6-12(7-10(9)2)14(4)13(16)8-11(3)15/h5-7H,8H2,1-4H3
InChIKeyUKXAUXQHROPXGU-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.25
Rot. Bonds3

About N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide

N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide (PubChem CID 115176241) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide
PubChem CID115176241
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)c1ccc(C)c(C)c1
InChIInChI=1S/C13H17NO2/c1-9-5-6-12(7-10(9)2)14(4)13(16)8-11(3)15/h5-7H,8H2,1-4H3
InChIKeyUKXAUXQHROPXGU-UHFFFAOYSA-N
XLogP2.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
CID 115138487
N-(3,4-dimethylphenyl)-N-methyl-2-(methylamino)acetamide;hydrochloride
CID 119741824
N-(3,4-dimethylphenyl)-N,3-dimethylbutanamide
CID 123550338
2-cyclopentyl-N-(3,4-dimethylphenyl)-N-methylacetamide
CID 123790162
N-(3,4-dimethylphenyl)-2-[dimethylsulfamoyl(methyl)amino]-N-methylacetamide
CID 100784998
methyl 2-oxo-2-(N,3,4-trimethylanilino)acetate
CID 115142233
N-methyl-3-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115176328
N-(4-bromo-3-methylphenyl)-2-chloro-N-methylacetamide
CID 82093743
3-amino-N-(3,4-dimethylphenyl)-N,2-dimethylpropanamide
CID 83535959
methyl 4-(4-methoxy-N,3-dimethylanilino)-4-oxobutanoate
CID 115174603
N-(3,4-dimethylphenyl)-N-methyl-2-(methylaminomethyl)butanamide
CID 115188788
N-(3-bromo-4-methylphenyl)-2-chloro-N-methylacetamide
CID 82093740

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide (CID 115176241) is N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide is CC(=O)CC(=O)N(C)c1ccc(C)c(C)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide?
The InChIKey is UKXAUXQHROPXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-5-6-12(7-10(9)2)14(4)13(16)8-11(3)15/h5-7H,8H2,1-4H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide?
N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide has a molecular weight of 219.28 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-methyl-3-oxobutanamide is sourced from PubChem (CID 115176241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).