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1-[2-[2-(4-chloro-3-ethylphenoxy)ethoxy]ethyl]-4-ethylpiperazine; oxa

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摘 要: 1-[2-[2-(4-chloro-3-ethylphenoxy)ethoxy]ethyl]-4-ethylpiperazine; oxalic,acid,Canonical SMILES: CCC1=C(C=CC(=C1)OCCOCCN2CCN(CC2)CC)Cl.C(=O)(C(=O)O)O,InChI: InChI=1/C18H29ClN2O2.C2H2O4/c1-3-16-15-17(5-6-18(16)19)23-14-13-22-12-,11-21-9-7-20(4-2)8-10-
[Synonyms]

[Structure]
 1-[2-[2-(4-chloro-3-ethylphenoxy)ethoxy]ethyl]-4-ethylpiperazine; oxa

[ Properties Computed from Structure]
Molecular Weight430.92294 [g/mol]
Molecular FormulaC20H31ClN2O6
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count10
Exact Mass430.187064
MonoIsotopic Mass430.187064
Topological Polar Surface Area99.5
Heavy Atom Count29
Formal Charge0
Complexity383
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: 1-[2-[2-(4-chloro-3-ethylphenoxy)ethoxy]ethyl]-4-ethylpiperazine; oxalic
acid
Canonical SMILES: CCC1=C(C=CC(=C1)OCCOCCN2CCN(CC2)CC)Cl.C(=O)(C(=O)O)O
InChI: InChI=1/C18H29ClN2O2.C2H2O4/c1-3-16-15-17(5-6-18(16)19)23-14-13-22-12-
11-21-9-7-20(4-2)8-10-21;3-1(4)2(5)6/h5-6,15H,3-4,7-14H2,1-2H3;(H,3,
4)(H,5,6)/f/h;3,5H

 
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