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1177344-72-7 molecular structure
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1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

ChemBase ID: 306773
Molecular Formular: C13H18N2O
Molecular Mass: 218.29482
Monoisotopic Mass: 218.14191321
SMILES and InChIs

SMILES:
N1(C(=O)CNCC1)Cc1cc(cc(c1)C)C
Canonical SMILES:
Cc1cc(cc(c1)C)CN1CCNCC1=O
InChI:
InChI=1S/C13H18N2O/c1-10-5-11(2)7-12(6-10)9-15-4-3-14-8-13(15)16/h5-7,14H,3-4,8-9H2,1-2H3
InChIKey:
HMCLXFSYZUIAPP-UHFFFAOYSA-N

Cite this record

CBID:306773 http://www.chembase.cn/molecule-306773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
IUPAC Traditional name
1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
Synonyms
1-(3,5-dimethylbenzyl)piperazin-2-one
CAS Number
1177344-72-7
MDL Number
MFCD08669781

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.049379393  LogD (pH = 7.4) 1.3446047 
Log P 1.5053053  Molar Refractivity 65.1196 cm3
Polarizability 25.070341 Å3 Polar Surface Area 32.34 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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