3-methyl-4-(3-oxobutanoylamino)benzamide

C12H14N2O3 — CID 61251334

IUPAC3-methyl-4-(3-oxobutanoylamino)benzamide
SMILESCC(=O)CC(=O)Nc1ccc(C(N)=O)cc1C
InChIInChI=1S/C12H14N2O3/c1-7-5-9(12(13)17)3-4-10(7)14-11(16)6-8(2)15/h3-5H,6H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyOYKZRMJYKGHNIW-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.01
Rot. Bonds4

About 3-methyl-4-(3-oxobutanoylamino)benzamide

3-methyl-4-(3-oxobutanoylamino)benzamide (PubChem CID 61251334) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-methyl-4-(3-oxobutanoylamino)benzamide.

Molecular Properties

Compound Name3-methyl-4-(3-oxobutanoylamino)benzamide
PubChem CID61251334
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-methyl-4-(3-oxobutanoylamino)benzamide
SMILESCC(=O)CC(=O)Nc1ccc(C(N)=O)cc1C
InChIInChI=1S/C12H14N2O3/c1-7-5-9(12(13)17)3-4-10(7)14-11(16)6-8(2)15/h3-5H,6H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyOYKZRMJYKGHNIW-UHFFFAOYSA-N
XLogP1.01
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.01
H-Bond Donors ≤ 52
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-iodo-2-methylphenyl)-3-oxobutanamide
CID 61250967
4-[[2-(1-aminocyclobutyl)acetyl]amino]-3-methylbenzamide
CID 79851201
4-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-3-methylbenzamide
CID 79322701
N-(4-methoxy-2-methylphenyl)-3-oxobutanamide
CID 20565334
4-(2-aminobutanoylamino)-3-methylbenzamide
CID 43706667
4-[[2-(5-amino-2-pyridinyl)acetyl]amino]-3-methylbenzamide
CID 107337787
4-(2,2-dimethylpropylamino)-3-methylbenzamide
CID 61324735
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
4-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methylbenzamide
CID 62798358
4-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-methylbenzamide
CID 65264856
4-amino-N-(4-carbamoyl-2-methylphenyl)-3-fluorobenzamide
CID 63188246
3-methyl-4-[(2-piperidin-4-yloxyacetyl)amino]benzamide
CID 63875683

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-oxobutanoylamino)benzamide?
The IUPAC name of 3-methyl-4-(3-oxobutanoylamino)benzamide (CID 61251334) is 3-methyl-4-(3-oxobutanoylamino)benzamide.
What is the SMILES notation for 3-methyl-4-(3-oxobutanoylamino)benzamide?
The canonical SMILES for 3-methyl-4-(3-oxobutanoylamino)benzamide is CC(=O)CC(=O)Nc1ccc(C(N)=O)cc1C.
What is the InChIKey of 3-methyl-4-(3-oxobutanoylamino)benzamide?
The InChIKey is OYKZRMJYKGHNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-5-9(12(13)17)3-4-10(7)14-11(16)6-8(2)15/h3-5H,6H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 3-methyl-4-(3-oxobutanoylamino)benzamide?
3-methyl-4-(3-oxobutanoylamino)benzamide has a molecular weight of 234.25 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-oxobutanoylamino)benzamide is sourced from PubChem (CID 61251334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).