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N'-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)ethanediamide

ChemBase ID: 321655
Molecular Formular: C16H18N4O2
Molecular Mass: 298.33972
Monoisotopic Mass: 298.14297584
SMILES and InChIs

SMILES:
c1(N(Cc2ccccc2)C)c(CNC(=O)C(=O)N)cccn1
Canonical SMILES:
NC(=O)C(=O)NCc1cccnc1N(Cc1ccccc1)C
InChI:
InChI=1S/C16H18N4O2/c1-20(11-12-6-3-2-4-7-12)15-13(8-5-9-18-15)10-19-16(22)14(17)21/h2-9H,10-11H2,1H3,(H2,17,21)(H,19,22)
InChIKey:
TZCMBRYFVMPPTJ-UHFFFAOYSA-N

Cite this record

CBID:321655 http://www.chembase.cn/molecule-321655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N'-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)ethanediamide
IUPAC Traditional name
N'-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)ethanediamide
Synonyms
N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)ethanediamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11179280 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.427057  H Acceptors
H Donor LogD (pH = 5.5) 0.59128726 
LogD (pH = 7.4) 1.2561326  Log P 1.2798145 
Molar Refractivity 84.7901 cm3 Polarizability 31.785982 Å3
Polar Surface Area 88.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.23  LOG S -2.43 
Polar Surface Area 88.32 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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