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Chemical ID: 5876502
Chemical ID:
5876502
Name [?]:
1-[3-[(2,6-dimethylphenyl)carbamoylamino]propyl]-1-(4-fluorophenyl)-3-(m-tolyl)urea
SMILES [?]:
Cc1cccc(c1)NC(=O)N(CCCNC(=O)Nc2c(cccc2C)C)c3ccc(cc3)F
InChi [?]:
InChI=1/C26H29FN4O2/c1-18-7-4-10-22(17-18)29-26(33)31(23-13-11-21(27)12-14-23)16-6-15-28-25(32)30-24-19(2)8-5-9-20(24)3/h4-5,7-14,17H,6,15-16H2,1-3H3,(H,29,33)(H2,28,30,32)
InChi Info:
AuxInfo=1/1/N:1,25,26,4,22,13,3,23,21,5,29,31,28,32,14,12,7,2,24,20,30,6,27,19,16,9,33,15,8,18,11,17,10/E:(2,3)(8,9)(11,12)(13,14)(19,20)/rA:33nCCCCCCCNCONCCCNCONCCCCCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;s20;s11;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29FN4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4191 |
Area: | 712.176 |
Solvation: | -4.38528 |
Coulombic: | -69.1521 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 448.533 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.74 |
LogP (Chemaxon): | 4.74 |
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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Chemical Mix | Source | External ID | Descriptor | Value |
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