ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5623439

Chemical ID:

5623439

Name [?]:

N-(4-butylphenyl)-2-(3,4-dimethylphenoxy)-acetamide

SMILES [?]:

CCCCc1ccc(cc1)NC(=O)COc2ccc(c(c2)C)C

InChi [?]:

InChI=1/C20H25NO2/c1-4-5-6-17-8-10-18(11-9-17)21-20(22)14-23-19-12-7-15(2)16(3)13-19/h7-13H,4-6,14H2,1-3H3,(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,23,22,2,3,4,18,6,10,7,9,17,21,14,19,20,5,8,16,12,11,13,15/E:(8,9)(10,11)/rA:23nCCCCCCCCCCNCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅NO₂
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1917
Area:	566.092
Solvation:	-3.96061
Coulombic:	-29.7917

Bond Count [?]

All:	24
Single:	17
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	311.418
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.59
LogP (Chemaxon):	5.47

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