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A331440

CAT: 0931-T26480-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T26480-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
392338-13-5
Target
Histamine Receptor, Others
Related Pathways
Others, Immunology/Inflammation, GPCR/G Protein, Neuroscience
Bioactivity
A331440 is an modulator of L-histidine and histamine H3 receptor.
Smiles
O(CCCN1C[C@H](N(C)C)CC1)C2=CC=C(C=C2)C3=CC=C(C#N)C=C3
Molecular Formula
C22H27N3O
Molecular Weight
349.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

A-331440
CAS Number392338-13-5
PubChem CID9884746
IUPAC Name4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]benzonitrile
Molecular FormulaC22H27N3O
Molecular Weight349.5
XLogP3.9
Topological Polar Surface Area39.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity455
SMILES
CN(C)[C@@H]1CCN(C1)CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H27N3O/c1-24(2)21-12-14-25(17-21)13-3-15-26-22-10-8-20(9-11-22)19-6-4-18(16-23)5-7-19/h4-11,21H,3,12-15,17H2,1-2H3/t21-/m1/s1
InChIKey
FXIPXWLVYIHFEP-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of A-331440
CAS: 392338-13-5
CID: 9884746
Formula: C22H27N3O
MW: 349.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.5
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count7
Exact Mass349.215412493
Monoisotopic Mass349.215412493
Topological Polar Surface Area39.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity455
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5776215A331440

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