2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide

C12H13ClN2O3 — CID 54867174

IUPAC2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide
SMILESCNC(=O)c1cc(NC(=O)CC(C)=O)ccc1Cl
InChIInChI=1S/C12H13ClN2O3/c1-7(16)5-11(17)15-8-3-4-10(13)9(6-8)12(18)14-2/h3-4,6H,5H2,1-2H3,(H,14,18)(H,15,17)
InChIKeyZHCUQRFXLAYXCH-UHFFFAOYSA-N
MW268.70 g/mol
LogP1.62
Rot. Bonds4

About 2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide

2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide (PubChem CID 54867174) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide
PubChem CID54867174
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide
SMILESCNC(=O)c1cc(NC(=O)CC(C)=O)ccc1Cl
InChIInChI=1S/C12H13ClN2O3/c1-7(16)5-11(17)15-8-3-4-10(13)9(6-8)12(18)14-2/h3-4,6H,5H2,1-2H3,(H,14,18)(H,15,17)
InChIKeyZHCUQRFXLAYXCH-UHFFFAOYSA-N
XLogP1.62
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 51.62
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

2-chloro-5-(5-hydroxypentanoylamino)-N-methylbenzamide
CID 79198792
2-chloro-5-[3-(ethylamino)propanoylamino]-N-methylbenzamide
CID 62835283
5-[4-chloro-3-(methylcarbamoyl)anilino]-3-methyl-5-oxopentanoic acid
CID 62965912
2-chloro-N-methyl-5-(2-methylpropanoylamino)benzamide
CID 47263248
2-chloro-N-methyl-5-[4-(propan-2-ylamino)butanoylamino]benzamide
CID 60928255
2-chloro-N-methyl-5-[[2-methyl-3-(methylamino)propanoyl]amino]benzamide
CID 79196615
N-methyl-3-(3-oxobutanoylamino)benzamide
CID 18072215
2-chloro-5-(2-fluoroprop-2-enoylamino)-N-methylbenzamide
CID 167744698
2-chloro-5-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-N-methylbenzamide
CID 55835896
2-chloro-5-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-N-methylbenzamide
CID 55991884
N-[2-[4-chloro-3-(methylcarbamoyl)anilino]-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 47068278
2-chloro-N-methyl-5-[3-(tetrazol-1-yl)propanoylamino]benzamide
CID 125431915

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide?
The IUPAC name of 2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide (CID 54867174) is 2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide.
What is the SMILES notation for 2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide?
The canonical SMILES for 2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide is CNC(=O)c1cc(NC(=O)CC(C)=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide?
The InChIKey is ZHCUQRFXLAYXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-7(16)5-11(17)15-8-3-4-10(13)9(6-8)12(18)14-2/h3-4,6H,5H2,1-2H3,(H,14,18)(H,15,17).
What are the key properties of 2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide?
2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide has a molecular weight of 268.70 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-(3-oxobutanoylamino)benzamide is sourced from PubChem (CID 54867174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).