N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide

C13H17NO2 — CID 115176502

IUPACN-[2-(4-methylphenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCc1ccc(C)cc1
InChIInChI=1S/C13H17NO2/c1-10-3-5-12(6-4-10)7-8-14-13(16)9-11(2)15/h3-6H,7-9H2,1-2H3,(H,14,16)
InChIKeyOTDYOUCOODYQAZ-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.63
Rot. Bonds5

About N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide

N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide (PubChem CID 115176502) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-3-oxobutanamide
PubChem CID115176502
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-[2-(4-methylphenyl)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)NCCc1ccc(C)cc1
InChIInChI=1S/C13H17NO2/c1-10-3-5-12(6-4-10)7-8-14-13(16)9-11(2)15/h3-6H,7-9H2,1-2H3,(H,14,16)
InChIKeyOTDYOUCOODYQAZ-UHFFFAOYSA-N
XLogP1.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(4-bromophenyl)ethyl]-3-oxobutanamide
CID 115176509
N-[2-(3,4-dimethylphenyl)ethyl]-3-oxobutanamide
CID 115176506
N-[2-(4-methylphenyl)ethyl]acetamide;hydrochloride
CID 67025739
3-chloro-N-[2-(4-methylphenyl)ethyl]propanamide
CID 82110151
N'-hydroxy-N-[2-(4-methylphenyl)ethyl]butanediamide
CID 162387640
ethane;N-[2-(4-methylphenyl)ethyl]acetamide;molecular hydrogen
CID 142068448
4-methyl-N-[2-(3-oxobutanoylamino)ethyl]benzamide
CID 54880636
1-methyl-3-[2-(4-methylphenyl)ethyl]urea
CID 18334314
3-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115176543
ethyl N-[2-(4-methylphenyl)ethyl]carbamate
CID 22253656
N'-[(4-methylphenyl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108945727
(2R)-2-amino-N-[2-(4-methylphenyl)ethyl]propanamide;hydrochloride
CID 119326879

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide (CID 115176502) is N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide is CC(=O)CC(=O)NCCc1ccc(C)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide?
The InChIKey is OTDYOUCOODYQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-3-5-12(6-4-10)7-8-14-13(16)9-11(2)15/h3-6H,7-9H2,1-2H3,(H,14,16).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide?
N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide has a molecular weight of 219.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-3-oxobutanamide is sourced from PubChem (CID 115176502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).