ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4160378

Chemical ID:

4160378

Name [?]:

4-(2,4-dimethylphenoxy)-N-(2-ethyl-6-methyl-phenyl)-butanamide

SMILES [?]:

CCc1cccc(c1NC(=O)CCCOc2ccc(cc2C)C)C

InChi [?]:

InChI=1/C21H27NO2/c1-5-18-9-6-8-16(3)21(18)22-20(23)10-7-13-24-19-12-11-15(2)14-17(19)4/h6,8-9,11-12,14H,5,7,10,13H2,1-4H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,23,24,22,2,5,13,6,4,12,18,17,14,20,19,7,21,3,16,10,8,9,11,15/rA:24nCCCCCCCCNCOCCCOCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s19;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇NO₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.5442
Area:	568.944
Solvation:	-3.67943
Coulombic:	-28.3163

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	325.445
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	4.77
LogP (Chemaxon):	4.27

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