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Chemical ID: 4257703

Chemical ID:

4257703

Name [?]:

2-chloro-1-[4-(1-phenylethyl)piperazin-1-yl]-ethanone

SMILES [?]:

CC(c1ccccc1)N2CCN(CC2)C(=O)CCl

InChi [?]:

InChI=1/C14H19ClN2O/c1-12(13-5-3-2-4-6-13)16-7-9-17(10-8-16)14(18)11-15/h2-6,12H,7-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,6,5,7,4,8,10,14,11,13,17,2,3,15,18,9,12,16/E:(3,4)(5,6)(7,8)(9,10)/rA:18cCCCCCCCCNCCNCCCOCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₉ClN₂O
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	8.50387
Area:	456.011
Solvation:	-2.89642
Coulombic:	-21.9833

Bond Count [?]

All:	19
Single:	15
Double:	4
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	266.766
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	1.97
LogP (Chemaxon):	2.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value