2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide

C18H26N2O2 — CID 82136874

IUPAC2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide
SMILESCCN(CC)C(=O)C(C#N)CCOc1c(C)ccc(C)c1C
InChIInChI=1S/C18H26N2O2/c1-6-20(7-2)18(21)16(12-19)10-11-22-17-14(4)9-8-13(3)15(17)5/h8-9,16H,6-7,10-11H2,1-5H3
InChIKeyGPKIYLKWGOODGD-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.39
Rot. Bonds7

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

2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide (PubChem CID 82136874) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide.

Molecular Properties

Compound Name2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide
PubChem CID82136874
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide
SMILESCCN(CC)C(=O)C(C#N)CCOc1c(C)ccc(C)c1C
InChIInChI=1S/C18H26N2O2/c1-6-20(7-2)18(21)16(12-19)10-11-22-17-14(4)9-8-13(3)15(17)5/h8-9,16H,6-7,10-11H2,1-5H3
InChIKeyGPKIYLKWGOODGD-UHFFFAOYSA-N
XLogP3.39
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-4-(2,5-dimethylphenoxy)-N,N-diethylbutanamide
CID 82136859
2-cyano-4-(4-ethoxyphenoxy)-N,N-diethylbutanamide
CID 82136881
2-cyano-5-(3,5-dimethylphenoxy)-N,N-diethylpentanamide
CID 82136848
2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 63028844
2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid
CID 112511441
2-methyl-N-[2-(2,3,6-trimethylphenoxy)ethyl]propanamide
CID 113101086
2-cyano-N-(2-ethoxyethyl)-N-ethyl-3-phenylpropanamide
CID 63692537
2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 82138705
2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid
CID 82138794
1-[2-(dimethylamino)ethyl]-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974258
1-(2-methylpropyl)-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974246
4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 20990076

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide?
The IUPAC name of 2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide (CID 82136874) is 2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide.
What is the SMILES notation for 2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide?
The canonical SMILES for 2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide is CCN(CC)C(=O)C(C#N)CCOc1c(C)ccc(C)c1C.
What is the InChIKey of 2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide?
The InChIKey is GPKIYLKWGOODGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-6-20(7-2)18(21)16(12-19)10-11-22-17-14(4)9-8-13(3)15(17)5/h8-9,16H,6-7,10-11H2,1-5H3.
What are the key properties of 2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide?
2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide has a molecular weight of 302.42 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N,N-diethyl-4-(2,3,6-trimethylphenoxy)butanamide is sourced from PubChem (CID 82136874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).