2-methyl-3-oxo-N-(2-phenylethyl)butanamide

C13H17NO2 — CID 11984346

IUPAC2-methyl-3-oxo-N-(2-phenylethyl)butanamide
SMILESCC(=O)C(C)C(=O)NCCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(11(2)15)13(16)14-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,16)
InChIKeyCXJXEKYPWSMILM-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.57
Rot. Bonds5

About 2-methyl-3-oxo-N-(2-phenylethyl)butanamide

2-methyl-3-oxo-N-(2-phenylethyl)butanamide (PubChem CID 11984346) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-(2-phenylethyl)butanamide
PubChem CID11984346
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-methyl-3-oxo-N-(2-phenylethyl)butanamide
SMILESCC(=O)C(C)C(=O)NCCc1ccccc1
InChIInChI=1S/C13H17NO2/c1-10(11(2)15)13(16)14-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,16)
InChIKeyCXJXEKYPWSMILM-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-3-oxo-N-(2-phenylethyl)butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-(2-phenylethyl)butanamide?
The IUPAC name of 2-methyl-3-oxo-N-(2-phenylethyl)butanamide (CID 11984346) is 2-methyl-3-oxo-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 2-methyl-3-oxo-N-(2-phenylethyl)butanamide?
The canonical SMILES for 2-methyl-3-oxo-N-(2-phenylethyl)butanamide is CC(=O)C(C)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-N-(2-phenylethyl)butanamide?
The InChIKey is CXJXEKYPWSMILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10(11(2)15)13(16)14-9-8-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,14,16).
What are the key properties of 2-methyl-3-oxo-N-(2-phenylethyl)butanamide?
2-methyl-3-oxo-N-(2-phenylethyl)butanamide has a molecular weight of 219.28 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 11984346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).