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Chemical ID: 6663639
Chemical ID:
6663639
Name [?]:
1,1-dibutyl-3-[4-[[4-(dibutylcarbamoylamino)phenyl]methyl]phenyl]-urea
SMILES [?]:
CCCCN(CCCC)C(=O)Nc1ccc(cc1)Cc2ccc(cc2)NC(=O)N(CCCC)CCCC
InChi [?]:
InChI=1/C31H48N4O2/c1-5-9-21-34(22-10-6-2)30(36)32-28-17-13-26(14-18-28)25-27-15-19-29(20-16-27)33-31(37)35(23-11-7-3)24-12-8-4/h13-20H,5-12,21-25H2,1-4H3,(H,32,36)(H,33,37)
InChi Info:
AuxInfo=1/1/N:1,9,33,37,2,8,32,36,3,7,31,35,15,17,21,25,14,18,22,24,4,6,30,34,19,16,20,13,23,10,27,12,26,5,29,11,28/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)/gE:(1,2)/rA:37nCCCCNCCCCCONCCCCCCCCCCCCCNCONCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;d21;s22;d23;d20s24;s23;s26;d27;s27;s29;s30;s31;s32;s29;s34;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H48N4O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 18.7755 |
Area: | 883.454 |
Solvation: | -3.31082 |
Coulombic: | -64.2901 |
Bond Count [?]
All: | 38 |
Single: | 30 |
Double: | 8 |
Rotors: | 20 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 508.739 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 7.04 |
LogP (Chemaxon): | 8.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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