ChemDB: Chemical Search
Download
Chemical ID: 3939079
Chemical ID:
3939079
Name [?]:
3-(9-allyl-9-azabicyclo[3.3.1]non-7-yl)-1-(2,6-dimethylphenyl)-urea
SMILES [?]:
Cc1cccc(c1NC(=O)NC2CC3CCCC(C2)N3CC=C)C
InChi [?]:
InChI=1/C20H29N3O/c1-4-11-23-17-9-6-10-18(23)13-16(12-17)21-20(24)22-19-14(2)7-5-8-15(19)3/h4-5,7-8,16-18H,1,6,9-13H2,2-3H3,(H2,21,22,24)
InChi Info:
AuxInfo=1/1/N:23,1,24,22,4,16,3,5,15,17,21,13,19,2,6,12,14,18,7,9,11,8,20,10/E:(2,3)(7,8)(9,10)(12,13)(14,15)(17,18)/rA:24cCCCCCCCNCONCCCCCCCCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s12s18;s14s18;s20;s21;d22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H29N3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.4241 |
Area: | 544.473 |
Solvation: | -2.18772 |
Coulombic: | -41.5583 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.464 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.32 |
LogP (Chemaxon): | 2.56 |
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 |
---|