ChemDB: Chemical Search
Download
Chemical ID: 4145874
Chemical ID:
4145874
Name [?]:
1-butyl-3-[4-[[4-(butyl-ethyl-carbamoyl)aminophenyl]methyl]phenyl]-1-ethyl-urea
SMILES [?]:
CCCCN(CC)C(=O)Nc1ccc(cc1)Cc2ccc(cc2)NC(=O)N(CC)CCCC
InChi [?]:
InChI=1/C27H40N4O2/c1-5-9-19-30(7-3)26(32)28-24-15-11-22(12-16-24)21-23-13-17-25(18-14-23)29-27(33)31(8-4)20-10-6-2/h11-18H,5-10,19-21H2,1-4H3,(H,28,32)(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,33,7,29,2,32,6,28,3,31,13,15,19,23,12,16,20,22,4,30,17,14,18,11,21,8,25,10,24,5,27,9,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)/gE:(1,2)/rA:33nCCCCNCCCONCCCCCCCCCCCCCNCONCCCCCC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;s28;s27;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H40N4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.1175 |
Area: | 777.963 |
Solvation: | -3.33154 |
Coulombic: | -62.8199 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 452.632 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.18 |
LogP (Chemaxon): | 6.32 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|