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Chemical ID: 3938116
Chemical ID:
3938116
Name [?]:
1-(4-ethoxyphenyl)-3-[8-[(4-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-3-yl]-urea
SMILES [?]:
CCOc1ccc(cc1)NC(=O)NC2CC3CCC(C2)N3Cc4ccc(cc4)OC
InChi [?]:
InChI=1/C24H31N3O3/c1-3-30-23-12-6-18(7-13-23)25-24(28)26-19-14-20-8-9-21(15-19)27(20)16-17-4-10-22(29-2)11-5-17/h4-7,10-13,19-21H,3,8-9,14-16H2,1-2H3,(H2,25,26,28)
InChi Info:
AuxInfo=1/1/N:1,30,2,24,28,6,8,17,18,25,27,5,9,15,20,22,23,7,14,16,19,26,4,11,10,13,21,12,29,3/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)/rA:30cCCOCCCCCCNCONCCCCCCCNCCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s17;s18;s14s19;s16s19;s21;s22;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31N3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.3856 |
Area: | 653.119 |
Solvation: | -4.94238 |
Coulombic: | -54.5618 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.521 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.85 |
LogP (Chemaxon): | 3.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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