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Chemical ID: 3938038
Chemical ID:
3938038
Name [?]:
3-(9-benzyl-9-azabicyclo[3.3.1]non-7-yl)-1-(4-ethoxyphenyl)-urea
SMILES [?]:
CCOc1ccc(cc1)NC(=O)NC2CC3CCCC(C2)N3Cc4ccccc4
InChi [?]:
InChI=1/C24H31N3O2/c1-2-29-23-13-11-19(12-14-23)25-24(28)26-20-15-21-9-6-10-22(16-20)27(21)17-18-7-4-3-5-8-18/h3-5,7-8,11-14,20-22H,2,6,9-10,15-17H2,1H3,(H2,25,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,27,26,28,18,25,29,17,19,6,8,5,9,15,21,23,24,7,14,16,20,4,11,10,13,22,12,3/E:(4,5)(7,8)(9,10)(11,12)(13,14)(15,16)(21,22)/rA:29cCCOCCCCCCNCONCCCCCCCCNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;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: | 12.2027 |
Area: | 629.741 |
Solvation: | -3.54086 |
Coulombic: | -48.5343 |
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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