ChemDB: Chemical Search
Download
Chemical ID: 6665712
Chemical ID:
6665712
Name [?]:
3-[4-[[4-(dipropylcarbamoylamino)phenyl]methyl]phenyl]-1,1-dipropyl-urea
SMILES [?]:
CCCN(CCC)C(=O)Nc1ccc(cc1)Cc2ccc(cc2)NC(=O)N(CCC)CCC
InChi [?]:
InChI=1/C27H40N4O2/c1-5-17-30(18-6-2)26(32)28-24-13-9-22(10-14-24)21-23-11-15-25(16-12-23)29-27(33)31(19-7-3)20-8-4/h9-16H,5-8,17-21H2,1-4H3,(H,28,32)(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,7,30,33,2,6,29,32,13,15,19,23,12,16,20,22,3,5,28,31,17,14,18,11,21,8,25,10,24,4,27,9,26/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:33nCCCNCCCCONCCCCCCCCCCCCCNCONCCCCCC/rB:s1;s2;s3;s4;s5;s6;s4;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;s28;s29;s27;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H40N4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.151 |
Area: | 778.18 |
Solvation: | -3.3035 |
Coulombic: | -63.0228 |
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: | 4.76 |
LogP (Chemaxon): | 6.47 |
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 |
---|