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Chemical ID: 4178558
Chemical ID:
4178558
Name [?]:
ethyl 1-[(2-allyloxyphenyl)methyl]piperidine-3-carboxylate
SMILES [?]:
CCOC(=O)C1CCCN(C1)Cc2ccccc2OCC=C
InChi [?]:
InChI=1/C18H25NO3/c1-3-12-22-17-10-6-5-8-15(17)13-19-11-7-9-16(14-19)18(20)21-4-2/h3,5-6,8,10,16H,1,4,7,9,11-14H2,2H3
InChi Info:
AuxInfo=1/0/N:22,1,21,2,15,16,8,14,7,17,9,20,12,11,13,6,18,4,10,5,3,19/rA:22cCCOCOCCCCNCCCCCCCCOCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H25NO3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.60398 |
Area: | 536.933 |
Solvation: | -3.81934 |
Coulombic: | -33.0013 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 303.396 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.96 |
LogP (Chemaxon): | 2.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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