Chemical ID: 3939071

CCOc1ccc(cc1)NC(=O)NC2CC3CCCC(C2)N3C(C)C
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue