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1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

ChemBase ID: 340215
Molecular Formular: C28H36N4O3
Molecular Mass: 476.61044
Monoisotopic Mass: 476.27874103
SMILES and InChIs

SMILES:
C1(C(=O)N(C(=O)C1)CCN(C)C)(CC(=O)N1CCN(c2ccc(cc2)C)CC1)c1c(C)cccc1
Canonical SMILES:
CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccc(cc1)C)c1ccccc1C)C
InChI:
InChI=1S/C28H36N4O3/c1-21-9-11-23(12-10-21)30-14-16-31(17-15-30)25(33)19-28(24-8-6-5-7-22(24)2)20-26(34)32(27(28)35)18-13-29(3)4/h5-12H,13-20H2,1-4H3
InChIKey:
WFEUZIYJCYQYER-UHFFFAOYSA-N

Cite this record

CBID:340215 http://www.chembase.cn/molecule-340215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
IUPAC Traditional name
1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-[4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
Synonyms
1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-[4-(4-methylphenyl)-1-piperazinyl]-2-oxoethyl}-2,5-pyrrolidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.588352  H Acceptors
H Donor LogD (pH = 5.5) 0.10642931 
LogD (pH = 7.4) 1.8628314  Log P 3.0114725 
Molar Refractivity 138.8807 cm3 Polarizability 52.929474 Å3
Polar Surface Area 64.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.99  LOG S -4.43 
Polar Surface Area 64.17 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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