ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7533230

Chemical ID:

7533230

Name [?]:

1-benzyl-4-[2-(2,3-dichlorophenoxy)ethyl]piperazine

SMILES [?]:

c1ccc(cc1)CN2CCN(CC2)CCOc3cccc(c3Cl)Cl

InChi [?]:

InChI=1/C19H22Cl2N2O/c20-17-7-4-8-18(19(17)21)24-14-13-22-9-11-23(12-10-22)15-16-5-2-1-3-6-16/h1-8H,9-15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,19,3,5,20,18,10,12,9,13,14,15,7,4,21,17,22,24,23,11,8,16/E:(2,3)(5,6)(9,10)(11,12)/rA:24nCCCCCCCNCCNCCCCOCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂Cl₂N₂O
All Atoms:	46
Heavy Atoms:	24
Chiral Atoms:	None

ZAP Information [?]

Total:	10.7245
Area:	580.028
Solvation:	-3.77617
Coulombic:	-19.6945

Bond Count [?]

All:	26
Single:	20
Double:	6
Rotors:	6
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	4.39
LogP (Chemaxon):	None

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value