General Information of the Compound
Compound ID
CP0399506
Compound Name
N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)acetamide
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Structure
Formula
C11H18N2O
Molecular Weight
194.278
Canonical SMILES
CN(CC#CCN1CCCC1)C(C)=O
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InChI
InChI=1S/C11H18N2O/c1-11(14)12(2)7-3-4-8-13-9-5-6-10-13/h5-10H2,1-2H3
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InChIKey
HWYHDWGGACRVEH-UHFFFAOYSA-N
CAS
3854-05-5
Physicochemical Property
logP
0.5639
Rotatable Bonds
2
Heavy Atom Count
14
Polar Areas
23.55
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
14

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 19716
SID: 15244053
ChEMBL ID
CHEMBL11081
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01713, Muscarinic acetylcholine receptor M3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000047 108CC15 Mus musculus (Mouse)--NCBI_TaxID=10116;  1
1
Ki = 4500 nM
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