ChemDB: Chemical Search
Download
Chemical ID: 3939071
Chemical ID:
3939071
Name [?]:
1-(4-ethoxyphenyl)-3-(9-isopropyl-9-azabicyclo[3.3.1]non-7-yl)-urea
SMILES [?]:
CCOc1ccc(cc1)NC(=O)NC2CC3CCCC(C2)N3C(C)C
InChi [?]:
InChI=1/C20H31N3O2/c1-4-25-19-10-8-15(9-11-19)21-20(24)22-16-12-17-6-5-7-18(13-16)23(17)14(2)3/h8-11,14,16-18H,4-7,12-13H2,1-3H3,(H2,21,22,24)
InChi Info:
AuxInfo=1/1/N:1,24,25,2,18,17,19,6,8,5,9,15,21,23,7,14,16,20,4,11,10,13,22,12,3/E:(2,3)(6,7)(8,9)(10,11)(12,13)(17,18)/rA:25cCCOCCCCCCNCONCCCCCCCCNCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s14s20;s16s20;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H31N3O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.0461 |
Area: | 566.207 |
Solvation: | -3.1091 |
Coulombic: | -46.9874 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 345.479 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.47 |
LogP (Chemaxon): | 3.03 |
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 |
---|