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55154-30-8 molecular structure
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3,4-dichloro-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide

ChemBase ID: 125656
Molecular Formular: C16H22Cl2N2O
Molecular Mass: 329.26468
Monoisotopic Mass: 328.11091869
SMILES and InChIs

SMILES:
Clc1ccc(C(=O)NCC2(CCCCC2)N(C)C)cc1Cl
Canonical SMILES:
CN(C1(CCCCC1)CNC(=O)c1ccc(c(c1)Cl)Cl)C
InChI:
InChI=1S/C16H22Cl2N2O/c1-20(2)16(8-4-3-5-9-16)11-19-15(21)12-6-7-13(17)14(18)10-12/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,19,21)
InChIKey:
JMZROFPPEXCTST-UHFFFAOYSA-N

Cite this record

CBID:125656 http://www.chembase.cn/molecule-125656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dichloro-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide
IUPAC Traditional name
3,4-dichloro-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide
Synonyms
AH-7921
AH-7921
CAS Number
55154-30-8
PubChem SID
162220006
PubChem CID
187760
Chemspider ID
163208
Wikipedia Title
AH-7921

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.37879  H Acceptors
H Donor LogD (pH = 5.5) 0.6195564 
LogD (pH = 7.4) 1.926403  Log P 3.9973352 
Molar Refractivity 88.5656 cm3 Polarizability 34.312637 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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