2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide

C22H25NO2 — CID 87678280

IUPAC2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
SMILESCC(=O)C(=Cc1ccc(C)cc1C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C22H25NO2/c1-16-11-12-20(17(2)14-16)15-21(18(3)24)22(25)23-13-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,23,25)
InChIKeyVVCCBLCIVOFSEH-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.02
Rot. Bonds7

About 2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide

2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide (PubChem CID 87678280) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
PubChem CID87678280
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
SMILESCC(=O)C(=Cc1ccc(C)cc1C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C22H25NO2/c1-16-11-12-20(17(2)14-16)15-21(18(3)24)22(25)23-13-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,23,25)
InChIKeyVVCCBLCIVOFSEH-UHFFFAOYSA-N
XLogP4.02
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(2,5-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 87745866
2-[(3,5-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 86619193
2-[(3,4-dichlorophenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide
CID 86586027
2,5-dimethyl-N-(3-phenylpropyl)benzamide
CID 2202785
N'-[(3-methylphenyl)methyl]-N-(3-phenylpropyl)oxamide
CID 108984715
2,3-dimethyl-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
CID 76991316
N-(2,4-dimethylphenyl)-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108965816
N-(3-phenylpropyl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 112978152
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-phenylacetamide
CID 5419138
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647
2-(2,4-dimethylphenyl)-N-(2-phenylethyl)acetamide
CID 100770824
1-[2-(2,4-dimethylphenyl)ethyl]-3-(2-phenylethyl)urea
CID 3381220

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide (CID 87678280) is 2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide is CC(=O)C(=Cc1ccc(C)cc1C)C(=O)NCCCc1ccccc1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide?
The InChIKey is VVCCBLCIVOFSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-16-11-12-20(17(2)14-16)15-21(18(3)24)22(25)23-13-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,23,25).
What are the key properties of 2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide?
2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide has a molecular weight of 335.45 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methylidene]-3-oxo-N-(3-phenylpropyl)butanamide is sourced from PubChem (CID 87678280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).