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EOAI3402143

CAT: 0127-BUP09251-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP09251-01Size:1 mg
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CAS Number
1699750-95-2
Purity
=98%
Smiles
CCCC(NC(=O)C(=C\c1nc(Cl)ccc1Cl)\C#N)c1ccc(OCCN2CCOCC2)cc1

Chemical Information

(E)-2-Cyano-3-(3,6-dichloropyridin-2-yl)-N-(1-(4-(2-morpholinoethoxy)phenyl)butyl)acrylamide
CAS Number1699750-95-2
PubChem CID91669215
IUPAC Name(E)-2-cyano-3-(3,6-dichloro-2-pyridinyl)-N-[1-[4-(2-morpholin-4-ylethoxy)phenyl]butyl]prop-2-enamide
Molecular FormulaC25H28Cl2N4O3
Molecular Weight503.4
XLogP4.5
Topological Polar Surface Area87.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity714
SMILES
CCCC(C1=CC=C(C=C1)OCCN2CCOCC2)NC(=O)/C(=C/C3=C(C=CC(=N3)Cl)Cl)/C#N
InChI
InChI=1S/C25H28Cl2N4O3/c1-2-3-22(30-25(32)19(17-28)16-23-21(26)8-9-24(27)29-23)18-4-6-20(7-5-18)34-15-12-31-10-13-33-14-11-31/h4-9,16,22H,2-3,10-15H2,1H3,(H,30,32)/b19-16+
InChIKey
IIKVQQNZHGBYGQ-KNTRCKAVSA-N
Chemical Structure
2D Structure
2D structure of (E)-2-Cyano-3-(3,6-dichloropyridin-2-yl)-N-(1-(4-(2-morpholinoethoxy)phenyl)butyl)acrylamide
CAS: 1699750-95-2
CID: 91669215
Formula: C25H28Cl2N4O3
MW: 503.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight503.4
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass502.1538462
Monoisotopic Mass502.1538462
Topological Polar Surface Area87.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity714
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
M12594-01EOAI3402143
A20166-25EOAI3402143 25mg
A20166-100EOAI3402143 100mg
A20166-10EOAI3402143 10mg
A20166-5EOAI3402143 5mg
A20166-50EOAI3402143 50mg
A20166-1EOAI3402143 1mg
562260EOAI3402143 free base
A20166-10mM-DEOAI3402143 10mM * 1mL in DMSO

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