Chemical ID: 5873908

CC(C)C(C(=O)N1CCN(CC1)Cc2ccccc2)NC(=O)Nc3ccc(cc3)Br
Chemical ID:
5873908
Name [?]:
1-[1-(4-benzylpiperazin-1-yl)carbonyl-2-methyl-propyl]-3-(4-bromophenyl)-urea
SMILES [?]:
CC(C)C(C(=O)N1CCN(CC1)Cc2ccccc2)NC(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C23H29BrN4O2/c1-17(2)21(26-23(30)25-20-10-8-19(24)9-11-20)22(29)28-14-12-27(13-15-28)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3,(H2,25,26,30)
InChi Info:
AuxInfo=1/1/N:1,3,17,16,18,15,19,26,28,25,29,9,11,8,12,13,2,14,27,24,4,5,21,30,23,20,10,7,6,22/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:30cCCCCCONCCNCCCCCCCCCNCONCCCCCCBr/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;s13;s14;d15;s16;d17;d14s18;s4;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H29BrN4O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:13.1845
Area:656.636
Solvation:-3.2314
Coulombic:-58.6688
Bond Count [?]
All:32
Single:24
Double:8
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:473.406
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.56
LogP (Chemaxon):4.3

Name Annotations

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Descriptor Annotations

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