N-(2-cyano-3,3-dimethylbutanoyl)benzamide

C14H16N2O2 — CID 13449411

IUPACN-(2-cyano-3,3-dimethylbutanoyl)benzamide
SMILESCC(C)(C)C(C#N)C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)11(9-15)13(18)16-12(17)10-7-5-4-6-8-10/h4-8,11H,1-3H3,(H,16,17,18)
InChIKeyVKQLPHQAFAQYCJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.13
Rot. Bonds2

About N-(2-cyano-3,3-dimethylbutanoyl)benzamide

N-(2-cyano-3,3-dimethylbutanoyl)benzamide (PubChem CID 13449411) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is N-(2-cyano-3,3-dimethylbutanoyl)benzamide.

Molecular Properties

Compound NameN-(2-cyano-3,3-dimethylbutanoyl)benzamide
PubChem CID13449411
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC NameN-(2-cyano-3,3-dimethylbutanoyl)benzamide
SMILESCC(C)(C)C(C#N)C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)11(9-15)13(18)16-12(17)10-7-5-4-6-8-10/h4-8,11H,1-3H3,(H,16,17,18)
InChIKeyVKQLPHQAFAQYCJ-UHFFFAOYSA-N
XLogP2.13
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-cyano-3,3-dimethyl-N-(3-phenylpropyl)butanamide
CID 100971597
(2S)-2-cyano-3,3-dimethyl-N-[(2S)-4-phenylbutan-2-yl]butanamide
CID 100971600
N-methylbenzamide
CID 11954
N-carbonocyanidoylbenzamide
CID 121227366
N-[(2S)-2-cyano-3-oxobutanethioyl]benzamide
CID 95914119
N-[(2S)-2-cyano-3-methylbutan-2-yl]benzamide
CID 23582927
ethane;N-methylbenzamide;2-methylpropane
CID 161462553
N-[2-cyano-3-(2-methylpropylamino)-3-oxopropanethioyl]benzamide
CID 82045387
N-(3,3-dimethyl-2-oxobutanoyl)benzamide
CID 132515762
lithium;hydride;N-methylbenzamide
CID 173287348
N-methylbenzamide;molecular hydrogen
CID 142972595
2-cyano-3,3-diphenylbutanoic acid
CID 19781187

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3,3-dimethylbutanoyl)benzamide?
The IUPAC name of N-(2-cyano-3,3-dimethylbutanoyl)benzamide (CID 13449411) is N-(2-cyano-3,3-dimethylbutanoyl)benzamide.
What is the SMILES notation for N-(2-cyano-3,3-dimethylbutanoyl)benzamide?
The canonical SMILES for N-(2-cyano-3,3-dimethylbutanoyl)benzamide is CC(C)(C)C(C#N)C(=O)NC(=O)c1ccccc1.
What is the InChIKey of N-(2-cyano-3,3-dimethylbutanoyl)benzamide?
The InChIKey is VKQLPHQAFAQYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)11(9-15)13(18)16-12(17)10-7-5-4-6-8-10/h4-8,11H,1-3H3,(H,16,17,18).
What are the key properties of N-(2-cyano-3,3-dimethylbutanoyl)benzamide?
N-(2-cyano-3,3-dimethylbutanoyl)benzamide has a molecular weight of 244.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3,3-dimethylbutanoyl)benzamide is sourced from PubChem (CID 13449411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).