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Chemical ID: 5876515
Chemical ID:
5876515
Name [?]:
1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-1-(4-fluorophenyl)-3-(p-tolyl)urea
SMILES [?]:
Cc1ccc(cc1)NC(=O)N(CCNC(=O)Nc2c(cccc2C)C)c3ccc(cc3)F
InChi [?]:
InChI=1/C25H27FN4O2/c1-17-7-11-21(12-8-17)28-25(32)30(22-13-9-20(26)10-14-22)16-15-27-24(31)29-23-18(2)5-4-6-19(23)3/h4-14H,15-16H2,1-3H3,(H,28,32)(H2,27,29,31)
InChi Info:
AuxInfo=1/1/N:1,24,25,21,22,20,3,7,28,30,4,6,27,31,13,12,2,23,19,29,5,26,18,15,9,32,14,8,17,11,16,10/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(18,19)/rA:32nCCCCCCCNCONCCNCONCCCCCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s23;s19;s11;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27FN4O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8171 |
Area: | 686.771 |
Solvation: | -4.35222 |
Coulombic: | -69.0836 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.506 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.38 |
LogP (Chemaxon): | 4.69 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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