ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4151435

Chemical ID:

4151435

Name [?]:

N-(o-tolyl)-2-[4-(p-tolyl)phenoxy]-acetamide

SMILES [?]:

Cc1ccc(cc1)c2ccc(cc2)OCC(=O)Nc3ccccc3C

InChi [?]:

InChI=1/C22H21NO2/c1-16-7-9-18(10-8-16)19-11-13-20(14-12-19)25-15-22(24)23-21-6-4-3-5-17(21)2/h3-14H,15H2,1-2H3,(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,25,22,21,23,20,3,7,4,6,9,13,10,12,15,2,24,5,8,11,19,16,18,17,14/E:(7,8)(9,10)(11,12)(13,14)/rA:25nCCCCCCCCCCCCCOCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;d8s12;s11;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁NO₂
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.8859
Area:	568.064
Solvation:	-4.3157
Coulombic:	-30.4963

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	331.408
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.28
LogP (Chemaxon):	4.84

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value