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621-10-3 molecular structure
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N,N'-diphenylpropanediamide

ChemBase ID: 76609
Molecular Formular: C15H14N2O2
Molecular Mass: 254.28386
Monoisotopic Mass: 254.1055277
SMILES and InChIs

SMILES:
N(c1ccccc1)C(=O)CC(=O)Nc1ccccc1
Canonical SMILES:
O=C(Nc1ccccc1)CC(=O)Nc1ccccc1
InChI:
InChI=1S/C15H14N2O2/c18-14(16-12-7-3-1-4-8-12)11-15(19)17-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)(H,17,19)
InChIKey:
YYAQOJILQOVUSK-UHFFFAOYSA-N

Cite this record

CBID:76609 http://www.chembase.cn/molecule-76609.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N'-diphenylpropanediamide
IUPAC Traditional name
N,N'-diphenylpropanediamide
Synonyms
Malonic acid
dianilide
N,N'-Diphenylmalonamide
N,N'-Diphenyl-malonamide
CAS Number
621-10-3
MDL Number
MFCD00020645
PubChem SID
162041513
PubChem CID
69298

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 69298 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.320225  H Acceptors
H Donor LogD (pH = 5.5) 2.5374866 
LogD (pH = 7.4) 2.537486  Log P 2.5374866 
Molar Refractivity 75.5424 cm3 Polarizability 27.83944 Å3
Polar Surface Area 58.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
220 - 222°C expand Show data source
Hydrophobicity(logP)
2.065 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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