N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide

C14H19NO3 — CID 115176376

IUPACN-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide
SMILESCOc1cc(C)c(CNC(=O)CC(C)=O)cc1C
InChIInChI=1S/C14H19NO3/c1-9-6-13(18-4)10(2)5-12(9)8-15-14(17)7-11(3)16/h5-6H,7-8H2,1-4H3,(H,15,17)
InChIKeyUWWYRPDIROVVDL-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.91
Rot. Bonds5

About N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide

N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide (PubChem CID 115176376) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide
PubChem CID115176376
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide
SMILESCOc1cc(C)c(CNC(=O)CC(C)=O)cc1C
InChIInChI=1S/C14H19NO3/c1-9-6-13(18-4)10(2)5-12(9)8-15-14(17)7-11(3)16/h5-6H,7-8H2,1-4H3,(H,15,17)
InChIKeyUWWYRPDIROVVDL-UHFFFAOYSA-N
XLogP1.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 110780829
1-[(4-methoxy-2,5-dimethylphenyl)methylamino]propan-2-one
CID 115234701
2-hydroxy-N-[(4-methoxy-2,5-dimethylphenyl)methyl]-2-methylpropanamide
CID 115178746
2,2,2-trifluoro-N-[(4-methoxy-2,5-dimethylphenyl)methyl]acetamide
CID 115190244
ethyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]-2-oxoacetate
CID 115141968
N-[2-[(4-methoxy-2,5-dimethylphenyl)methylamino]-2-oxoethyl]benzamide
CID 110793670
2-amino-N-[(5-tert-butyl-4-methoxy-2-methylphenyl)methyl]acetamide
CID 96678465
methyl 2-[(4-methoxy-2,5-dimethylphenyl)methylamino]acetate
CID 115232862
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-3,3-dimethylbutanamide
CID 110783154
N-(4-acetamidophenyl)-2-(4-methoxy-2,5-dimethylphenyl)acetamide
CID 110768014
N-[(4,5-dimethoxy-2-methylphenyl)methyl]carbamoyl bromide
CID 115193611
N-[2-(4-methoxy-2,5-dimethylphenyl)ethyl]butanamide
CID 110788062

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide?
The IUPAC name of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide (CID 115176376) is N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide.
What is the SMILES notation for N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide?
The canonical SMILES for N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide is COc1cc(C)c(CNC(=O)CC(C)=O)cc1C.
What is the InChIKey of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide?
The InChIKey is UWWYRPDIROVVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9-6-13(18-4)10(2)5-12(9)8-15-14(17)7-11(3)16/h5-6H,7-8H2,1-4H3,(H,15,17).
What are the key properties of N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide?
N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide has a molecular weight of 249.31 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2,5-dimethylphenyl)methyl]-3-oxobutanamide is sourced from PubChem (CID 115176376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).