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Chemical ID: 5848410

Chemical ID:

5848410

Name [?]:

N-(4-cyanophenyl)-2-(3,5-dimethylphenoxy)-acetamide

SMILES [?]:

Cc1cc(cc(c1)OCC(=O)Nc2ccc(cc2)C#N)C

InChi [?]:

InChI=1/C17H16N2O2/c1-12-7-13(2)9-16(8-12)21-11-17(20)19-15-5-3-14(10-18)4-6-15/h3-9H,11H2,1-2H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,21,15,17,14,18,3,7,5,19,9,2,4,16,13,6,10,20,12,11,8/E:(1,2)(3,4)(5,6)(8,9)(12,13)/rA:21nCCCCCCCOCCONCCCCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;d14;s15;d16;d13s17;s16;t19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₆N₂O₂
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.43091
Area:	509.578
Solvation:	-4.30855
Coulombic:	-31.6713

Bond Count [?]

All:	22
Single:	14
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	280.321
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.27
LogP (Chemaxon):	3.63

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