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Chemical ID: 6331826

c1ccc(cc1)OCC(=O)N2CCN(CC2)C(=O)COc3ccc(cc3)Cl

Chemical ID:

6331826

Name [?]:

1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-phenoxy-ethanone

SMILES [?]:

c1ccc(cc1)OCC(=O)N2CCN(CC2)C(=O)COc3ccc(cc3)Cl

InChi [?]:

InChI=1/C20H21ClN2O4/c21-16-6-8-18(9-7-16)27-15-20(25)23-12-10-22(11-13-23)19(24)14-26-17-4-2-1-3-5-17/h1-9H,10-15H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,23,25,22,26,12,16,13,15,8,19,24,4,21,9,17,27,11,14,10,18,7,20/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:27nCCCCCCOCCONCCNCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₁ClN₂O₄
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	8.43926
Area:	624.601
Solvation:	-7.17576
Coulombic:	-47.8258

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	388.845
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.7
LogP (Chemaxon):	2.09

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