4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide

C12H14BrNO3 — CID 94311085

IUPAC4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide
SMILESCNC(=O)CCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H14BrNO3/c1-14-12(16)6-4-10(15)8-3-5-11(17-2)9(13)7-8/h3,5,7H,4,6H2,1-2H3,(H,14,16)
InChIKeyALYLXQLDGJEAQH-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.17
Rot. Bonds5

About 4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide

4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide (PubChem CID 94311085) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide
PubChem CID94311085
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide
SMILESCNC(=O)CCC(=O)c1ccc(OC)c(Br)c1
InChIInChI=1S/C12H14BrNO3/c1-14-12(16)6-4-10(15)8-3-5-11(17-2)9(13)7-8/h3,5,7H,4,6H2,1-2H3,(H,14,16)
InChIKeyALYLXQLDGJEAQH-UHFFFAOYSA-N
XLogP2.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxy-3-methylphenyl)-N-methyl-4-oxobutanamide
CID 94262532
2-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680952
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
1-(3-bromo-4-methoxyphenyl)-4,4-dimethylpentan-1-one
CID 114970106
2-bromo-1-(3-bromo-4-methoxyphenyl)ethanone
CID 2756849
1-(3-bromo-4-methoxyphenyl)-2-methoxyethanone
CID 43799540
2-(3-bromo-4-methoxyphenyl)-N-methyl-2-oxoacetamide
CID 82123910
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
1-(3-bromo-4-methoxyphenyl)-4-methylsulfonylbutan-1-one
CID 114965163
1-(3-bromo-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161769
2-[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]propanedinitrile
CID 82124504
3-bromo-4-methoxy-N-[2-(methylamino)-2-oxoethyl]-N-propylbenzamide
CID 61040728

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide (CID 94311085) is 4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide is CNC(=O)CCC(=O)c1ccc(OC)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide?
The InChIKey is ALYLXQLDGJEAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-14-12(16)6-4-10(15)8-3-5-11(17-2)9(13)7-8/h3,5,7H,4,6H2,1-2H3,(H,14,16).
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide?
4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide has a molecular weight of 300.15 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-N-methyl-4-oxobutanamide is sourced from PubChem (CID 94311085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).