ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7499911

CCc1ccc(cc1)OC(C)C(=O)Nc2ccccc2C(=O)NCCc3ccccc3

Chemical ID:

7499911

Name [?]:

2-[2-(4-ethylphenoxy)propanoylamino]-N-phenethyl-benzamide

SMILES [?]:

CCc1ccc(cc1)OC(C)C(=O)Nc2ccccc2C(=O)NCCc3ccccc3

InChi [?]:

InChI=1/C26H28N2O3/c1-3-20-13-15-22(16-14-20)31-19(2)25(29)28-24-12-8-7-11-23(24)26(30)27-18-17-21-9-5-4-6-10-21/h4-16,19H,3,17-18H2,1-2H3,(H,27,30)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,11,2,29,28,30,18,17,27,31,19,16,4,8,5,7,25,24,10,3,26,6,20,15,12,21,23,14,13,22,9/E:(5,6)(9,10)(13,14)(15,16)/rA:31cCCCCCCCCOCCCONCCCCCCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₂O₃
All Atoms:	59
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	13.1453
Area:	693.77
Solvation:	-4.19891
Coulombic:	-54.4637

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	416.512
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.8
LogP (Chemaxon):	5.85

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