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Chemical ID: 4170819
Chemical ID:
4170819
Name [?]:
ethyl 1-[(2-ethoxyphenyl)methyl]piperidine-2-carboxylate
SMILES [?]:
CCOc1ccccc1CN2CCCCC2C(=O)OCC
InChi [?]:
InChI=1/C17H25NO3/c1-3-20-16-11-6-5-9-14(16)13-18-12-8-7-10-15(18)17(19)21-4-2/h5-6,9,11,15H,3-4,7-8,10,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,2,20,7,6,14,13,8,15,5,12,10,9,16,4,17,11,18,3,19/rA:21cCCOCCCCCCCNCCCCCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;s11s15;s16;d17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25NO3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.5424 |
Area: | 494.635 |
Solvation: | -2.82347 |
Coulombic: | -33.841 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 291.385 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.2 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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