Chemical ID: 4171992

COc1ccc(cc1Br)CN2CCN(CC2)Cc3ccc4c(c3)OCO4
Chemical ID:
4171992
Name [?]:
1-(benzo[1,3]dioxol-5-ylmethyl)-4-[(3-bromo-4-methoxy-phenyl)methyl]piperazine
SMILES [?]:
COc1ccc(cc1Br)CN2CCN(CC2)Cc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C20H23BrN2O3/c1-24-18-4-2-15(10-17(18)21)12-22-6-8-23(9-7-22)13-16-3-5-19-20(11-16)26-14-25-19/h2-5,10-11H,6-9,12-14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,19,4,20,12,16,13,15,7,23,10,17,25,6,18,8,3,21,22,9,11,14,2,26,24/E:(6,7)(8,9)/rA:26nCOCCCCCCBrCNCCNCCCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23BrN2O3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:9.65062
Area:582.446
Solvation:-4.91053
Coulombic:-34.3052
Bond Count [?]
All:29
Single:23
Double:6
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:419.312
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.6
LogP (Chemaxon):3.73

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