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Chemical ID: 5893968
Chemical ID:
5893968
Name [?]:
1-butyl-3-(4-pyrrolidin-1-yl-3-pyrrolidin-1-ylcarbonyl-phenyl)-urea
SMILES [?]:
CCCCNC(=O)Nc1ccc(c(c1)C(=O)N2CCCC2)N3CCCC3
InChi [?]:
InChI=1/C20H30N4O2/c1-2-3-10-21-20(26)22-16-8-9-18(23-11-4-5-12-23)17(15-16)19(25)24-13-6-7-14-24/h8-9,15H,2-7,10-14H2,1H3,(H2,21,22,26)
InChi Info:
AuxInfo=1/1/N:1,2,3,24,25,19,20,10,11,4,23,26,18,21,14,9,13,12,15,6,5,8,22,17,16,7/E:(4,5)(6,7)(11,12)(13,14)/rA:26nCCCCNCONCCCCCCCONCCCCNCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s18;s19;s17s20;s12;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30N4O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3642 |
Area: | 599.923 |
Solvation: | -3.6339 |
Coulombic: | -57.2174 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 358.478 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.03 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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