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Chemical ID: 5899577
Chemical ID:
5899577
Name [?]:
1-(2,4-dimethylphenyl)-3-[4-(4-methyl-1-piperidyl)-3-pyrrolidin-1-ylcarbonyl-phenyl]-urea
SMILES [?]:
Cc1ccc(c(c1)C)NC(=O)Nc2ccc(c(c2)C(=O)N3CCCC3)N4CCC(CC4)C
InChi [?]:
InChI=1/C26H34N4O2/c1-18-10-14-29(15-11-18)24-9-7-21(17-22(24)25(31)30-12-4-5-13-30)27-26(32)28-23-8-6-19(2)16-20(23)3/h6-9,16-18H,4-5,10-15H2,1-3H3,(H2,27,28,32)
InChi Info:
AuxInfo=1/1/N:32,1,8,23,24,3,14,4,15,28,30,22,25,27,31,7,18,29,2,6,13,17,5,16,19,10,12,9,26,21,20,11/E:(4,5)(10,11)(12,13)(14,15)/rA:32nCCCCCCCCNCONCCCCCCCONCCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;d19;s19;s21;s22;s23;s21s24;s16;s26;s27;s28;s29;s26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H34N4O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0514 |
Area: | 679.517 |
Solvation: | -3.93654 |
Coulombic: | -57.3047 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.574 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.78 |
LogP (Chemaxon): | 4.58 |
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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