Chemical ID: 5764924

c1cc(ccc1CN2CCC(CC2)C(=O)NN=Cc3cc(ccc3O)Br)Cl
Chemical ID:
5764924
Name [?]:
N-[(5-bromo-2-hydroxy-phenyl)methyleneamino]-1-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
SMILES [?]:
c1cc(ccc1CN2CCC(CC2)C(=O)NN=Cc3cc(ccc3O)Br)Cl
InChi [?]:
InChI=1/C20H21BrClN3O2/c21-17-3-6-19(26)16(11-17)12-23-24-20(27)15-7-9-25(10-8-15)13-14-1-4-18(22)5-2-14/h1-6,11-12,15,26H,7-10,13H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,5,22,2,4,23,10,12,9,13,20,18,7,6,11,19,21,3,24,14,26,27,17,16,8,25,15/E:(1,2)(4,5)(7,8)(9,10)/rA:27nCCCCCCCNCCCCCCONNCCCCCCCOBrCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s24;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21BrClN3O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:10.8637
Area:627.97
Solvation:-4.8356
Coulombic:-40.0276
Bond Count [?]
All:29
Single:21
Double:8
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:450.756
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:5.06
LogP (Chemaxon):4.46

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