Chemical ID: 3938037

CCOc1ccccc1NC(=O)NC2CC3CCCC(C2)N3Cc4ccccc4
Chemical ID:
3938037
Name [?]:
3-(9-benzyl-9-azabicyclo[3.3.1]non-7-yl)-1-(2-ethoxyphenyl)-urea
SMILES [?]:
CCOc1ccccc1NC(=O)NC2CC3CCCC(C2)N3Cc4ccccc4
InChi [?]:
InChI=1/C24H31N3O2/c1-2-29-23-14-7-6-13-22(23)26-24(28)25-19-15-20-11-8-12-21(16-19)27(20)17-18-9-4-3-5-10-18/h3-7,9-10,13-14,19-21H,2,8,11-12,15-17H2,1H3,(H2,25,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,7,6,18,25,29,17,19,8,5,15,21,23,24,14,16,20,9,4,11,13,10,22,12,3/E:(4,5)(9,10)(11,12)(15,16)(20,21)/rA:29cCCOCCCCCCNCONCCCCCCCCNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;s15;s16;s17;s18;s19;s14s20;s16s20;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H31N3O2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:2
ZAP Information [?]
Total:12.4681
Area:626.094
Solvation:-3.18425
Coulombic:-49.7609
Bond Count [?]
All:32
Single:25
Double:7
Rotors:8
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:393.522
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.3
LogP (Chemaxon):4.05

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Descriptor Annotations

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