2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide

C16H20N2O2 — CID 47275770

IUPAC2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide
SMILESCCc1ccc(NC(=O)C(C#N)C(=O)C(C)CC)cc1
InChIInChI=1S/C16H20N2O2/c1-4-11(3)15(19)14(10-17)16(20)18-13-8-6-12(5-2)7-9-13/h6-9,11,14H,4-5H2,1-3H3,(H,18,20)
InChIKeyVKNJDGNAEYYSSN-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.94
Rot. Bonds6

About 2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide

2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide (PubChem CID 47275770) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide.

Molecular Properties

Compound Name2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide
PubChem CID47275770
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide
SMILESCCc1ccc(NC(=O)C(C#N)C(=O)C(C)CC)cc1
InChIInChI=1S/C16H20N2O2/c1-4-11(3)15(19)14(10-17)16(20)18-13-8-6-12(5-2)7-9-13/h6-9,11,14H,4-5H2,1-3H3,(H,18,20)
InChIKeyVKNJDGNAEYYSSN-UHFFFAOYSA-N
XLogP2.94
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyano-N-(4-ethylphenyl)-3-(4-fluorophenyl)-3-oxopropanamide
CID 98450272
2-cyano-N-(4-ethylphenyl)-3-oxo-3-(2-propan-2-yl-1,3-thiazol-4-yl)propanamide
CID 154747423
(2S)-N-(4-acetamidophenyl)-2-methylbutanamide
CID 837961
(2S)-2-bromo-N-(4-ethylphenyl)butanamide
CID 51659893
N-[4-(aminomethyl)phenyl]-2-cyanopropanamide
CID 82506537
(2S)-N-(4-fluorophenyl)-2-methylbutanamide
CID 838022
4-cyano-N-(4-ethylphenyl)-5-methylhexanamide
CID 112516687
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
1-(4-ethylphenyl)-3-methylurea
CID 54250791
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
ethane;1-(4-ethylphenyl)-3-methylurea
CID 143679761
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide?
The IUPAC name of 2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide (CID 47275770) is 2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide.
What is the SMILES notation for 2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide?
The canonical SMILES for 2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide is CCc1ccc(NC(=O)C(C#N)C(=O)C(C)CC)cc1.
What is the InChIKey of 2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide?
The InChIKey is VKNJDGNAEYYSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-11(3)15(19)14(10-17)16(20)18-13-8-6-12(5-2)7-9-13/h6-9,11,14H,4-5H2,1-3H3,(H,18,20).
What are the key properties of 2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide?
2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide has a molecular weight of 272.35 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4-ethylphenyl)-4-methyl-3-oxohexanamide is sourced from PubChem (CID 47275770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).