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3551-75-5 molecular structure
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N,N'-bis(3-methylphenyl)ethanediamide

ChemBase ID: 175953
Molecular Formular: C16H16N2O2
Molecular Mass: 268.31044
Monoisotopic Mass: 268.12117776
SMILES and InChIs

SMILES:
c1c(cc(cc1)NC(=O)C(=O)Nc1cccc(c1)C)C
Canonical SMILES:
Cc1cccc(c1)NC(=O)C(=O)Nc1cccc(c1)C
InChI:
InChI=1S/C16H16N2O2/c1-11-5-3-7-13(9-11)17-15(19)16(20)18-14-8-4-6-12(2)10-14/h3-10H,1-2H3,(H,17,19)(H,18,20)
InChIKey:
SGPZWRDIDBJXET-UHFFFAOYSA-N

Cite this record

CBID:175953 http://www.chembase.cn/molecule-175953.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N'-bis(3-methylphenyl)ethanediamide
IUPAC Traditional name
N,N'-bis(3-methylphenyl)ethanediamide
Synonyms
N1,N2-Bis(3-methylphenyl)ethanediamide
N,N’-Bis(3-methylphenyl)ethanediamide
m-Oxalotoluidide
CAS Number
3551-75-5
PubChem SID
164231863
PubChem CID
3417540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O845035 external link Add to cart
PubChem 3417540 external link
Data Source Data ID Price
TRC
O845035 external link Add to cart Please log in.
Data Source Data ID
PubChem 3417540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.861033  H Acceptors
H Donor LogD (pH = 5.5) 3.6316931 
LogD (pH = 7.4) 3.6315522  Log P 3.631695 
Molar Refractivity 81.0756 cm3 Polarizability 29.524986 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - O845035 external link
A N,N’-diarylalkanediamide having antimycobacterial and antialgal activity. A new group of potential tuberculostatics.

REFERENCES

REFERENCES

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  • • Inskeep, W., et al.: Plant Physiol., 77, 483 (1985)
  • • Waisser, K., et al.: Pharmazie, 44, 162 (1985)
  • • Raynes, K., et al.: J. Med. Chem., 38, 204 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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