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Chemical ID: 6538893
Chemical ID:
6538893
Name [?]:
3-[1-(3-isopropenylphenyl)-1-methyl-ethyl]-1-(2,4,6-trimethylphenyl)-urea
SMILES [?]:
Cc1cc(c(c(c1)C)NC(=O)NC(C)(C)c2cccc(c2)C(=C)C)C
InChi [?]:
InChI=1/C22H28N2O/c1-14(2)18-9-8-10-19(13-18)22(6,7)24-21(25)23-20-16(4)11-15(3)12-17(20)5/h8-13H,1H2,2-7H3,(H2,23,24,25)
InChi Info:
AuxInfo=1/1/N:23,24,1,8,25,14,15,18,19,17,7,3,21,22,2,6,4,20,16,5,10,13,9,12,11/E:(4,5)(6,7)(11,12)(16,17)/rA:25nCCCCCCCCNCONCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s13;s13;s16;d17;s18;d19;d16s20;s20;d22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4054 |
Area: | 572.095 |
Solvation: | -1.89695 |
Coulombic: | -37.9051 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.471 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 5.44 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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