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MFCD00179779 molecular structure
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2,6-dichloro-N,N-bis(pyridin-3-ylmethyl)pyridine-4-carboxamide

ChemBase ID: 84474
Molecular Formular: C18H14Cl2N4O
Molecular Mass: 373.23596
Monoisotopic Mass: 372.05446645
SMILES and InChIs

SMILES:
N(C(=O)c1cc(nc(c1)Cl)Cl)(Cc1cnccc1)Cc1cnccc1
Canonical SMILES:
Clc1nc(Cl)cc(c1)C(=O)N(Cc1cccnc1)Cc1cccnc1
InChI:
InChI=1S/C18H14Cl2N4O/c19-16-7-15(8-17(20)23-16)18(25)24(11-13-3-1-5-21-9-13)12-14-4-2-6-22-10-14/h1-10H,11-12H2
InChIKey:
FZSRZIRVHDVRDB-UHFFFAOYSA-N

Cite this record

CBID:84474 http://www.chembase.cn/molecule-84474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-N,N-bis(pyridin-3-ylmethyl)pyridine-4-carboxamide
IUPAC Traditional name
2,6-dichloro-N,N-bis(pyridin-3-ylmethyl)pyridine-4-carboxamide
Synonyms
N4,N4-di(3-pyridylmethyl)-2,6-dichloroisonicotinamide
MDL Number
MFCD00179779
PubChem SID
162071590
PubChem CID
2782118

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR27355 external link Add to cart Please log in.
Data Source Data ID
PubChem 2782118 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.571108  LogD (pH = 7.4) 2.7135923 
Log P 2.715611  Molar Refractivity 99.4165 cm3
Polarizability 37.23214 Å3 Polar Surface Area 58.98 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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