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Chemical ID: 5104497
Chemical ID:
5104497
Name [?]:
1-(4-ethoxy-5-isopropyl-2-methyl-phenyl)-2-piperazin-1-yl-ethanol
SMILES [?]:
CCOc1cc(c(cc1C(C)C)C(CN2CCNCC2)O)C
InChi [?]:
InChI=1/C18H30N2O2/c1-5-22-18-10-14(4)16(11-15(18)13(2)3)17(21)12-20-8-6-19-7-9-20/h10-11,13,17,19,21H,5-9,12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,11,12,22,2,17,19,16,20,5,8,14,10,6,9,7,13,4,18,15,21,3/E:(2,3)(6,7)(8,9)/rA:22cCCOCCCCCCCCCCCNCCNCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s10;s7;s13;s14;s15;s16;s17;s18;s15s19;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H30N2O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.22478 |
Area: | 528.741 |
Solvation: | -3.99374 |
Coulombic: | -38.3702 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 306.443 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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