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164280739 molecular structure
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2-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride

ChemBase ID: 224829
Molecular Formular: C20H25ClN4O3
Molecular Mass: 404.8905
Monoisotopic Mass: 404.16151836
SMILES and InChIs

SMILES:
n1c(c2c(nc1NCCc1cc(c(cc1)OC)OC)cccc2)NCCO.Cl
Canonical SMILES:
OCCNc1nc(NCCc2ccc(c(c2)OC)OC)nc2c1cccc2.Cl
InChI:
InChI=1S/C20H24N4O3.ClH/c1-26-17-8-7-14(13-18(17)27-2)9-10-22-20-23-16-6-4-3-5-15(16)19(24-20)21-11-12-25;/h3-8,13,25H,9-12H2,1-2H3,(H2,21,22,23,24);1H
InChIKey:
AZPVZJDLJNSSLI-UHFFFAOYSA-N

Cite this record

CBID:224829 http://www.chembase.cn/molecule-224829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}quinazolin-4-yl)amino]ethan-1-ol hydrochloride
IUPAC Traditional name
2-[(2-{[2-(3,4-dimethoxyphenyl)ethyl]amino}quinazolin-4-yl)amino]ethanol hydrochloride
PubChem SID
164280739
PubChem CID
52994399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52994399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.455724  H Acceptors
H Donor LogD (pH = 5.5) 1.5263635 
LogD (pH = 7.4) 2.5763576  Log P 2.6515522 
Molar Refractivity 108.0339 cm3 Polarizability 40.854874 Å3
Polar Surface Area 88.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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