General Information of the Compound
Compound ID
CP0405351
Compound Name
(1-butylpiperidin-4-yl)methyl 8-amino-2,3-dihydrobenzo[b][1,4]dioxine-5-carboxylate
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Structure
Formula
C19H28N2O4
Molecular Weight
348.443
Canonical SMILES
CCCCN1CCC(COC(=O)c2ccc(N)c3OCCOc23)CC1
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InChI
InChI=1S/C19H28N2O4/c1-2-3-8-21-9-6-14(7-10-21)13-25-19(22)15-4-5-16(20)18-17(15)23-11-12-24-18/h4-5,14H,2-3,6-13,20H2,1H3
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InChIKey
LTSRVCVMUIEULO-UHFFFAOYSA-N
Physicochemical Property
logP
2.7089
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
74.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
25

"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: 52945318
ChEMBL ID
CHEMBL1257991
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: PT01307, 5-hydroxytryptamine receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 1.4 nM
   TI
   LI
   LO
   TS