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Chemical ID: 3961151
Chemical ID:
3961151
Name [?]:
1-[1-(4-ethylpiperazin-1-yl)carbonylcyclohexyl]-3-(3-fluorophenyl)-urea
SMILES [?]:
CCN1CCN(CC1)C(=O)C2(CCCCC2)NC(=O)Nc3cccc(c3)F
InChi [?]:
InChI=1/C20H29FN4O2/c1-2-24-11-13-25(14-12-24)18(26)20(9-4-3-5-10-20)23-19(27)22-17-8-6-7-16(21)15-17/h6-8,15H,2-5,9-14H2,1H3,(H2,22,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,14,13,15,23,24,22,12,16,4,8,5,7,26,25,21,9,18,11,27,20,17,3,6,10,19/E:(4,5)(9,10)(11,12)(13,14)/rA:27nCCNCCNCCCOCCCCCCNCONCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s11;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H29FN4O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.76475 |
Area: | 564.633 |
Solvation: | -4.35106 |
Coulombic: | -59.8881 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 376.468 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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