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Chemical ID: 4190231
Chemical ID:
4190231
Name [?]:
1-[4-[1-[3-(4-chlorophenyl)-1-adamantyl]ethylamino]-1-piperidyl]ethanone
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)(C2)c4ccc(cc4)Cl)NC5CCN(CC5)C(=O)C
InChi [?]:
InChI=1/C25H35ClN2O/c1-17(27-23-7-9-28(10-8-23)18(2)29)24-12-19-11-20(13-24)15-25(14-19,16-24)21-3-5-22(26)6-4-21/h3-6,17,19-20,23,27H,7-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,14,18,15,17,22,26,23,25,6,4,8,11,9,12,2,27,5,7,13,16,21,3,10,19,20,24,28/E:(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(19,20)/rA:29cCCCCCCCCCCCCCCCCCCClNCCCNCCCOC/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s10;s13;d14;s15;d16;d13s17;s16;s2;s20;s21;s22;s23;s24;s21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H35ClN2O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 13.0285 |
Area: | 619.933 |
Solvation: | -2.46978 |
Coulombic: | -26.6498 |
Bond Count [?]
All: | 33 |
Single: | 29 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 415.011 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.06 |
LogP (Chemaxon): | 4.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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