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Agomelatine Dimer Urea

CAT: 0024-sc-479628Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-479628Size:50 mg
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CAS Number
185421-27-6

Chemical Information

Agomelatine Dimer Urea
CAS Number185421-27-6
PubChem CID85708452
IUPAC Name1,3-bis[2-(7-methoxynaphthalen-1-yl)ethyl]urea
Molecular FormulaC27H28N2O3
Molecular Weight428.5
XLogP5.7
Topological Polar Surface Area59.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity537
SMILES
COC1=CC2=C(C=CC=C2CCNC(=O)NCCC3=CC=CC4=C3C=C(C=C4)OC)C=C1
InChI
InChI=1S/C27H28N2O3/c1-31-23-11-9-19-5-3-7-21(25(19)17-23)13-15-28-27(30)29-16-14-22-8-4-6-20-10-12-24(32-2)18-26(20)22/h3-12,17-18H,13-16H2,1-2H3,(H2,28,29,30)
InChIKey
XXLOKCBHVVICPZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Agomelatine Dimer Urea
CAS: 185421-27-6
CID: 85708452
Formula: C27H28N2O3
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP35.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass428.20999276
Monoisotopic Mass428.20999276
Topological Polar Surface Area59.6 Ų
Heavy Atom Count32
Formal Charge0
Complexity537
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
TRC-A430025-500MGAgomelatine Dimer Urea
AR-A05799-01Agomelatine Urea
KFC01858Agomelatine dimer acetamide
AR-C01460-01Cariprazine Urea Dimer
AR-C09095-01Cabozantinib Urea Dimer
AR-R01762-01Rivaroxaban Urea Dimer
AR-L07472-01Linezolid Urea Dimer
TRC-F246765-100MGFenbendazole-Amine Sulfoxide N,N’-Urea Dimer
449968-01Fenbendazole-Amine Sulfoxide N, N’-Urea Dimer
TRC-C142345-50MGRegorafenib (1-(4-Chloro-3-(trifluoromethyl)phenyl)urea)dimer

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