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537034-17-6 molecular structure
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N-(2-aminophenyl)-N'-phenyloctanediamide

ChemBase ID: 154924
Molecular Formular: C20H25N3O2
Molecular Mass: 339.4314
Monoisotopic Mass: 339.19467706
SMILES and InChIs

SMILES:
c1ccc(cc1)NC(=O)CCCCCCC(=O)Nc1ccccc1N
Canonical SMILES:
O=C(Nc1ccccc1)CCCCCCC(=O)Nc1ccccc1N
InChI:
InChI=1S/C20H25N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h3-5,8-13H,1-2,6-7,14-15,21H2,(H,22,24)(H,23,25)
InChIKey:
RFLHBLWLFUFFDZ-UHFFFAOYSA-N

Cite this record

CBID:154924 http://www.chembase.cn/molecule-154924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-aminophenyl)-N'-phenyloctanediamide
IUPAC Traditional name
N-(2-aminophenyl)-N'-phenyloctanediamide
Synonyms
N1-(2-aminophenyl)-N8-phenyl-octanediamide
BML-210
CAS Number
537034-17-6
MDL Number
MFCD08062139
PubChem SID
162249062
PubChem CID
9543540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
B8063 external link Add to cart Please log in.
Data Source Data ID
PubChem 9543540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.7949095  H Acceptors
H Donor LogD (pH = 5.5) 3.4156127 
LogD (pH = 7.4) 3.4194205  Log P 3.4194696 
Molar Refractivity 103.196 cm3 Polarizability 38.191303 Å3
Polar Surface Area 84.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >20 mg/mL expand Show data source
Apperance
white to very faintly yellow powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Hazard statements
H413 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C20H25N3O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B8063 external link
Biochem/physiol Actions
BML-210 is a histone deacetylase inhibitor. Treatment of A549 cells with BML-210 results in a dose-dependent increase in acetylated histone levels (EC50 = 36 μM). In HeLa extracts, the IC50 for inhibition of HDAC activity is 80 μM.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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