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N-[3-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

ChemBase ID: 420205
Molecular Formular: C21H33N5O2
Molecular Mass: 387.51902
Monoisotopic Mass: 387.26342532
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(NC(=O)NCCCN2CCN(CC2)C)ccc1)C1CCCC1
Canonical SMILES:
CN1CCN(CC1)CCCNC(=O)Nc1cccc(c1)NC(=O)C1CCCC1
InChI:
InChI=1S/C21H33N5O2/c1-25-12-14-26(15-13-25)11-5-10-22-21(28)24-19-9-4-8-18(16-19)23-20(27)17-6-2-3-7-17/h4,8-9,16-17H,2-3,5-7,10-15H2,1H3,(H,23,27)(H2,22,24,28)
InChIKey:
JEWDXRGQEVWYHX-UHFFFAOYSA-N

Cite this record

CBID:420205 http://www.chembase.cn/molecule-420205.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
IUPAC Traditional name
N-[3-({[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
Synonyms
N-{3-[({[3-(4-methylpiperazin-1-yl)propyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 25939950 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.1638365  H Acceptors
H Donor LogD (pH = 5.5) -0.93301404 
LogD (pH = 7.4) 0.82130754  Log P 1.9334545 
Molar Refractivity 114.8932 cm3 Polarizability 43.075085 Å3
Polar Surface Area 76.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.72  LOG S -3.49 
Polar Surface Area 76.71 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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