2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide

C15H18N2O2 — CID 47275627

IUPAC2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
SMILESCC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)9-13(18)12(10-16)14(19)17-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,17,19)
InChIKeyJAFMREGVYDBWJA-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.77
Rot. Bonds4

About 2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide

2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide (PubChem CID 47275627) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide.

Molecular Properties

Compound Name2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
PubChem CID47275627
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide
SMILESCC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)9-13(18)12(10-16)14(19)17-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,17,19)
InChIKeyJAFMREGVYDBWJA-UHFFFAOYSA-N
XLogP2.77
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.77
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

2-cyano-5-hydroxy-3-oxo-N-phenylhexanamide
CID 54024914
ethyl 3-anilino-2-cyano-3-oxopropanoate
CID 15707517
(2S)-2-cyano-3-(4-fluorophenyl)-3-oxo-N-phenylpropanamide
CID 98450143
2-cyano-N-(4-fluorophenyl)-3-oxopentanamide
CID 54427068
(2R)-2-cyano-3-(3,5-dimethoxyphenyl)-3-oxo-N-phenylpropanamide
CID 98450161
N-(4-tert-butylphenyl)-2-cyano-3-oxobutanamide
CID 54416588
(Z,2R)-2-cyano-N-(4-methoxyphenyl)-3-oxo-7-phenylhept-6-enamide
CID 98529487
2-amino-2-cyano-N-phenylacetamide
CID 53416420
(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide
CID 98450182
(2S)-N-(4-chlorophenyl)-2-cyano-4,4-dimethyl-3-oxopentanamide
CID 6929529
(2S)-2-cyano-5-methyl-N-(3-methylphenyl)-3-oxohexanamide
CID 98450088
(Z,2S)-5-(4-chlorophenyl)-2-cyano-3-oxo-N-phenylpent-4-enamide
CID 98548775

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide?
The IUPAC name of 2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide (CID 47275627) is 2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide.
What is the SMILES notation for 2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide?
The canonical SMILES for 2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide is CC(C)(C)CC(=O)C(C#N)C(=O)Nc1ccccc1.
What is the InChIKey of 2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide?
The InChIKey is JAFMREGVYDBWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)9-13(18)12(10-16)14(19)17-11-7-5-4-6-8-11/h4-8,12H,9H2,1-3H3,(H,17,19).
What are the key properties of 2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide?
2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide has a molecular weight of 258.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5,5-dimethyl-3-oxo-N-phenylhexanamide is sourced from PubChem (CID 47275627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).