N-methyl-3-(3-oxobutanoylamino)benzamide

C12H14N2O3 — CID 18072215

IUPACN-methyl-3-(3-oxobutanoylamino)benzamide
SMILESCNC(=O)c1cccc(NC(=O)CC(C)=O)c1
InChIInChI=1S/C12H14N2O3/c1-8(15)6-11(16)14-10-5-3-4-9(7-10)12(17)13-2/h3-5,7H,6H2,1-2H3,(H,13,17)(H,14,16)
InChIKeyFPLRIYFAWXIFFG-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.96
Rot. Bonds4

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

N-methyl-3-(3-oxobutanoylamino)benzamide (PubChem CID 18072215) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-methyl-3-(3-oxobutanoylamino)benzamide.

Molecular Properties

Compound NameN-methyl-3-(3-oxobutanoylamino)benzamide
PubChem CID18072215
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC NameN-methyl-3-(3-oxobutanoylamino)benzamide
SMILESCNC(=O)c1cccc(NC(=O)CC(C)=O)c1
InChIInChI=1S/C12H14N2O3/c1-8(15)6-11(16)14-10-5-3-4-9(7-10)12(17)13-2/h3-5,7H,6H2,1-2H3,(H,13,17)(H,14,16)
InChIKeyFPLRIYFAWXIFFG-UHFFFAOYSA-N
XLogP0.96
TPSA75.27 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 ≤ 50.96
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-methyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 54820848
3-(3-aminopropanoylamino)-N-methylbenzamide
CID 61258621
3-[[2-(3-acetamidoanilino)acetyl]amino]-N-methylbenzamide
CID 37176425
N-methyl-3-[[2-(4-methylphenyl)acetyl]amino]benzamide
CID 18431848
N-methyl-3-[4-(methylamino)butanoylamino]benzamide
CID 61259505
N-methyl-3-[[2-[4-(methylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54846159
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873
3,5-dimethyl-N-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]benzamide
CID 18146235
3-[[2-(3-bromoanilino)acetyl]amino]-N-methylbenzamide
CID 33159048
N-methyl-3-[(2-naphthalen-1-ylacetyl)amino]benzamide
CID 10914143
3-[[2-(azocan-1-yl)acetyl]amino]-N-methylbenzamide
CID 8679990
3-[[2-(azetidin-3-yl)acetyl]amino]-N-methylbenzamide
CID 64612034

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-oxobutanoylamino)benzamide?
The IUPAC name of N-methyl-3-(3-oxobutanoylamino)benzamide (CID 18072215) is N-methyl-3-(3-oxobutanoylamino)benzamide.
What is the SMILES notation for N-methyl-3-(3-oxobutanoylamino)benzamide?
The canonical SMILES for N-methyl-3-(3-oxobutanoylamino)benzamide is CNC(=O)c1cccc(NC(=O)CC(C)=O)c1.
What is the InChIKey of N-methyl-3-(3-oxobutanoylamino)benzamide?
The InChIKey is FPLRIYFAWXIFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(15)6-11(16)14-10-5-3-4-9(7-10)12(17)13-2/h3-5,7H,6H2,1-2H3,(H,13,17)(H,14,16).
What are the key properties of N-methyl-3-(3-oxobutanoylamino)benzamide?
N-methyl-3-(3-oxobutanoylamino)benzamide has a molecular weight of 234.25 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-oxobutanoylamino)benzamide is sourced from PubChem (CID 18072215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).