3-cyano-N-(2,4,6-trimethylphenyl)butanamide

C14H18N2O — CID 82115707

IUPAC3-cyano-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CC(C)C#N)c(C)c1
InChIInChI=1S/C14H18N2O/c1-9-5-11(3)14(12(4)6-9)16-13(17)7-10(2)8-15/h5-6,10H,7H2,1-4H3,(H,16,17)
InChIKeyPWDVKKYJPYYQBK-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.10
Rot. Bonds3

About 3-cyano-N-(2,4,6-trimethylphenyl)butanamide

3-cyano-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 82115707) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-cyano-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name3-cyano-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID82115707
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-cyano-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CC(C)C#N)c(C)c1
InChIInChI=1S/C14H18N2O/c1-9-5-11(3)14(12(4)6-9)16-13(17)7-10(2)8-15/h5-6,10H,7H2,1-4H3,(H,16,17)
InChIKeyPWDVKKYJPYYQBK-UHFFFAOYSA-N
XLogP3.10
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyano-N-(3,4-dimethylphenyl)butanamide
CID 82113806
1-N,2-N,3-N-tris(2,4,6-trimethylphenyl)propane-1,2,3-tricarboxamide
CID 67992232
2-cyano-N-(2,4,6-trimethylphenyl)propanamide
CID 55207019
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
N-(4-bromo-3-methylphenyl)-3-cyanobutanamide
CID 82124267
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589
(2S)-4-oxo-2-phenyl-4-(2,4,6-trimethylanilino)butanoic acid
CID 40808566
N,N'-bis(2,4,6-trimethylphenyl)oxamide
CID 13271247
2-(dimethylamino)-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 138400573
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 42911688
(2S)-4-oxo-2-(prop-2-enylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 7592075
2-[(1-amino-3-methylbutylidene)amino]oxy-N-(2,4,6-trimethylphenyl)acetamide
CID 103598805

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 3-cyano-N-(2,4,6-trimethylphenyl)butanamide (CID 82115707) is 3-cyano-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 3-cyano-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 3-cyano-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CC(C)C#N)c(C)c1.
What is the InChIKey of 3-cyano-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is PWDVKKYJPYYQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-9-5-11(3)14(12(4)6-9)16-13(17)7-10(2)8-15/h5-6,10H,7H2,1-4H3,(H,16,17).
What are the key properties of 3-cyano-N-(2,4,6-trimethylphenyl)butanamide?
3-cyano-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 230.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 82115707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).