4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide

C14H18N2O3 — CID 54880636

IUPAC4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide
SMILESCC(=O)CC(=O)NCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O3/c1-10-3-5-12(6-4-10)14(19)16-8-7-15-13(18)9-11(2)17/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyWZEZKKVWFCJVJZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.82
Rot. Bonds6

About 4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide

4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide (PubChem CID 54880636) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide
PubChem CID54880636
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide
SMILESCC(=O)CC(=O)NCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18N2O3/c1-10-3-5-12(6-4-10)14(19)16-8-7-15-13(18)9-11(2)17/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyWZEZKKVWFCJVJZ-UHFFFAOYSA-N
XLogP0.82
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-aminoacetyl)amino]ethyl]-4-methylbenzamide
CID 54880610
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
4-methyl-N-(4-oxopentyl)benzamide
CID 86117000
N-[2-(4-aminobutanoylamino)ethyl]-4-methylbenzamide
CID 54880623
N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide
CID 115176502
N-[2-(5-chloropentanoylamino)ethyl]-4-methylbenzamide
CID 60966598
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
N-[2-(4-aminopentanoylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 120560978
4-methyl-N-[2-[(2-piperidin-1-ylacetyl)amino]ethyl]benzamide
CID 3367291
N-[2-[bis[2-[(4-methylbenzoyl)amino]ethyl]amino]ethyl]-4-methylbenzamide
CID 15462667
N-[2-(2-hydroxyethylamino)-2-oxoethyl]-4-methylbenzamide
CID 43389073

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide?
The IUPAC name of 4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide (CID 54880636) is 4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide?
The canonical SMILES for 4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide is CC(=O)CC(=O)NCCNC(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide?
The InChIKey is WZEZKKVWFCJVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10-3-5-12(6-4-10)14(19)16-8-7-15-13(18)9-11(2)17/h3-6H,7-9H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide?
4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide has a molecular weight of 262.31 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide is sourced from PubChem (CID 54880636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).