N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide

C16H22N2O2 — CID 65471896

IUPACN-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide
SMILESCCCCNC(=O)C(C)Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C16H22N2O2/c1-5-6-7-18-16(19)13(4)20-15-11(2)8-14(10-17)9-12(15)3/h8-9,13H,5-7H2,1-4H3,(H,18,19)
InChIKeyLDFVTDHAPDAMNB-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.86
Rot. Bonds6

About N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide

N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide (PubChem CID 65471896) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide.

Molecular Properties

Compound NameN-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide
PubChem CID65471896
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide
SMILESCCCCNC(=O)C(C)Oc1c(C)cc(C#N)cc1C
InChIInChI=1S/C16H22N2O2/c1-5-6-7-18-16(19)13(4)20-15-11(2)8-14(10-17)9-12(15)3/h8-9,13H,5-7H2,1-4H3,(H,18,19)
InChIKeyLDFVTDHAPDAMNB-UHFFFAOYSA-N
XLogP2.86
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-carbamoyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide
CID 65471706
2-[4-(aminomethyl)-2,6-dimethylphenoxy]-N-pentylpropanamide
CID 43122445
methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 103338073
N-butyl-2-(4-cyano-2-fluorophenoxy)propanamide
CID 103792212
2-(4-cyano-2,6-dimethylphenoxy)-N,N-diethylpropanamide
CID 65471517
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-[2-(4-bromo-2,6-dimethylphenoxy)propanoylamino]ethyl]propanamide
CID 4961209
N-butyl-2-(4-cyano-3-fluorophenoxy)propanamide
CID 79822692
2-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]-N-propylpropanamide
CID 43276703
N-butyl-2-(3-fluoro-4-methylphenoxy)propanamide
CID 107171439
2-(5-cyano-2-methylphenoxy)-N-pentan-2-ylpropanamide
CID 107663138
2-(4-cyano-2,6-dimethylphenoxy)-N-(3-methylbutan-2-yl)acetamide
CID 65472856
2-[4-(aminomethyl)-2,6-dimethylphenoxy]-N-ethylpropanamide
CID 43122441

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide?
The IUPAC name of N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide (CID 65471896) is N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide.
What is the SMILES notation for N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide?
The canonical SMILES for N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide is CCCCNC(=O)C(C)Oc1c(C)cc(C#N)cc1C.
What is the InChIKey of N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide?
The InChIKey is LDFVTDHAPDAMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-6-7-18-16(19)13(4)20-15-11(2)8-14(10-17)9-12(15)3/h8-9,13H,5-7H2,1-4H3,(H,18,19).
What are the key properties of N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide?
N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide has a molecular weight of 274.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide is sourced from PubChem (CID 65471896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).