ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7087031

Chemical ID:

7087031

Name [?]:

1-[4-(2-aminoacetyl)piperazin-1-yl]-2-(4-methylphenoxy)-ethanone

SMILES [?]:

Cc1ccc(cc1)OCC(=O)N2CCN(CC2)C(=O)CN

InChi [?]:

InChI=1/C15H21N3O3/c1-12-2-4-13(5-3-12)21-11-15(20)18-8-6-17(7-9-18)14(19)10-16/h2-5H,6-11,16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,4,6,14,16,13,17,20,9,2,5,18,10,21,15,12,19,11,8/E:(2,3)(4,5)(6,7)(8,9)/rA:21nCCCCCCCOCCONCCNCCCOCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₁N₃O₃
All Atoms:	42
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	6.83106
Area:	501.342
Solvation:	-5.7025
Coulombic:	-50.6952

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	291.346
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	0.02
LogP (Chemaxon):	-0.37

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value