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N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

ChemBase ID: 410044
Molecular Formular: C22H26N4O
Molecular Mass: 362.46804
Monoisotopic Mass: 362.21066147
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)CN(C(=O)C1(Nc2ccc(cc2)C)CCCC1)C
Canonical SMILES:
Cc1ccc(cc1)NC1(CCCC1)C(=O)N(Cc1nc2c([nH]1)cccc2)C
InChI:
InChI=1S/C22H26N4O/c1-16-9-11-17(12-10-16)25-22(13-5-6-14-22)21(27)26(2)15-20-23-18-7-3-4-8-19(18)24-20/h3-4,7-12,25H,5-6,13-15H2,1-2H3,(H,23,24)
InChIKey:
CTKULFIGECGMKH-UHFFFAOYSA-N

Cite this record

CBID:410044 http://www.chembase.cn/molecule-410044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
IUPAC Traditional name
N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
Synonyms
N-(1H-benzimidazol-2-ylmethyl)-N-methyl-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

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 11.469365  H Acceptors
H Donor LogD (pH = 5.5) 3.6190486 
LogD (pH = 7.4) 3.7427049  Log P 3.744585 
Molar Refractivity 108.2963 cm3 Polarizability 42.38269 Å3
Polar Surface Area 61.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.96  LOG S -5.23 
Polar Surface Area 61.02 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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