3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide

C15H21NO2 — CID 61251261

IUPAC3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
SMILESCC(=O)CC(=O)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-10(2)13-5-7-14(8-6-13)12(4)16-15(18)9-11(3)17/h5-8,10,12H,9H2,1-4H3,(H,16,18)
InChIKeyMZXLSNKPRVBHNT-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.97
Rot. Bonds5

About 3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide

3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide (PubChem CID 61251261) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
PubChem CID61251261
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
SMILESCC(=O)CC(=O)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-10(2)13-5-7-14(8-6-13)12(4)16-15(18)9-11(3)17/h5-8,10,12H,9H2,1-4H3,(H,16,18)
InChIKeyMZXLSNKPRVBHNT-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-3-oxobutanamide
CID 18072303
N-[1-(4-ethylphenyl)ethyl]-3-oxobutanamide
CID 54896208
3-methyl-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 51968699
2-(propan-2-ylamino)-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 60671194
2-methoxy-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 60638432
N-propan-2-yl-2-[1-(4-propan-2-ylphenyl)ethylamino]acetamide
CID 43398085
N-[1-(3-acetamidophenyl)ethyl]-3-oxobutanamide
CID 54880254
2-(4-chlorophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]acetamide
CID 8751569
3-[1-(4-bromophenyl)ethylamino]-3-oxopropanoic acid
CID 62232239
2-piperidin-4-yl-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 61030445
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
(2S)-2-amino-3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 61178572

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
The IUPAC name of 3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide (CID 61251261) is 3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide.
What is the SMILES notation for 3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
The canonical SMILES for 3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide is CC(=O)CC(=O)NC(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
The InChIKey is MZXLSNKPRVBHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)13-5-7-14(8-6-13)12(4)16-15(18)9-11(3)17/h5-8,10,12H,9H2,1-4H3,(H,16,18).
What are the key properties of 3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide has a molecular weight of 247.34 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 61251261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).