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101630-94-8 molecular structure
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N-[6-(2,2-dimethylpropanamido)pyridin-2-yl]-2,2-dimethylpropanamide

ChemBase ID: 23734
Molecular Formular: C15H23N3O2
Molecular Mass: 277.36202
Monoisotopic Mass: 277.17902699
SMILES and InChIs

SMILES:
c1c(nc(cc1)NC(=O)C(C)(C)C)NC(=O)C(C)(C)C
Canonical SMILES:
O=C(C(C)(C)C)Nc1cccc(n1)NC(=O)C(C)(C)C
InChI:
InChI=1S/C15H23N3O2/c1-14(2,3)12(19)17-10-8-7-9-11(16-10)18-13(20)15(4,5)6/h7-9H,1-6H3,(H2,16,17,18,19,20)
InChIKey:
VPAGSMLGPQXYME-UHFFFAOYSA-N

Cite this record

CBID:23734 http://www.chembase.cn/molecule-23734.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[6-(2,2-dimethylpropanamido)pyridin-2-yl]-2,2-dimethylpropanamide
IUPAC Traditional name
N-[6-(2,2-dimethylpropanamido)pyridin-2-yl]-2,2-dimethylpropanamide
Synonyms
N-[6-(2,2-Dimethyl-propionylamino)-pyridin-2-yl]-2,2-dimethyl-propionamide
N-[6-(2,2-Dimethyl-propionylamino)-pyridin-2-yl]-2,2-dimethyl-propionamide
CAS Number
101630-94-8
MDL Number
MFCD00416154
PubChem SID
160987041
PubChem CID
3555177

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.622588  H Acceptors
H Donor LogD (pH = 5.5) 4.017774 
LogD (pH = 7.4) 4.018942  Log P 4.018982 
Molar Refractivity 81.6589 cm3 Polarizability 30.247404 Å3
Polar Surface Area 71.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C15H23N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000325 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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