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

ChemBase ID: 470157
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(c2c(C)cccc2)CC1)c1c(C)cccc1
Canonical SMILES:
CN(CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccccc1C)c1ccccc1C)C
InChI:
InChI=1S/C28H36N4O3/c1-21-9-5-7-11-23(21)28(20-26(34)32(27(28)35)18-13-29(3)4)19-25(33)31-16-14-30(15-17-31)24-12-8-6-10-22(24)2/h5-12H,13-20H2,1-4H3
InChIKey:
DLHZQSCAZNGFGY-UHFFFAOYSA-N

Cite this record

CBID:470157 http://www.chembase.cn/molecule-470157.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-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
IUPAC Traditional name
1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
Synonyms
1-[2-(dimethylamino)ethyl]-3-(2-methylphenyl)-3-{2-[4-(2-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) 0.11036516 
LogD (pH = 7.4) 1.8628818  Log P 3.0114725 
Molar Refractivity 138.8807 cm3 Polarizability 52.93039 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 -4.34 
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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