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Compound 112254

CAT: 0498-bs-75413C-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0498-bs-75413C-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
949745-75-9
Conjugation
Unconjugated
Purity
>98% (NMR)
Buffer
Solid
Solubility
Soluble in DMSO, 100% ethanol, methanol or dichloromethane. Insoluble in water.
Smiles
COC1=CC=C(CN2CCN(CC2)C(=O)CCNC(=O)C2=CC=C(C=C2)C(C)(C)C)C=C1
Molecular Formula
C26H35N3O3
Molecular Weight
437.6
Storage Conditions
Stable for 2 years after receipt when stored at -20°C.
Appearance
White crystalline solid.

Chemical Information

4-tert-butyl-N-(3-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-3-oxopropyl)benzamide
CAS Number949745-75-9
PubChem CID17528991
IUPAC Name4-tert-butyl-N-[3-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]benzamide
Molecular FormulaC26H35N3O3
Molecular Weight437.6
XLogP3.6
Topological Polar Surface Area61.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity594
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NCCC(=O)N2CCN(CC2)CC3=CC=C(C=C3)OC
InChI
InChI=1S/C26H35N3O3/c1-26(2,3)22-9-7-21(8-10-22)25(31)27-14-13-24(30)29-17-15-28(16-18-29)19-20-5-11-23(32-4)12-6-20/h5-12H,13-19H2,1-4H3,(H,27,31)
InChIKey
XBEMZEZVTNPLQI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-tert-butyl-N-(3-{4-[(4-methoxyphenyl)methyl]piperazin-1-yl}-3-oxopropyl)benzamide
CAS: 949745-75-9
CID: 17528991
Formula: C26H35N3O3
MW: 437.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight437.6
XLogP33.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass437.26784199
Monoisotopic Mass437.26784199
Topological Polar Surface Area61.9 Ų
Heavy Atom Count32
Formal Charge0
Complexity594
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
2573-5Compound 112254
GL8859-10mgCompound 112254 hydrochloride
207130-01Compound 112254 (4- (tert-Butyl) -N- (3- (4- (4-methoxybenzyl) piperazin-1-yl) -3-oxopropyl) benzamide)
ALX-550-516-M025Compound A
C8444-50Compound C108
C5824-10GPR120 Compound A
A8197-5.1Compound 56
B7337-5Compound 401
XXC35825-01Compound 3a
Fr16729-01Compound Fr16729

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