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Chemical ID: 5873126

CCOc1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)C(=O)Nc3cccc(c3)Cl

Chemical ID:

5873126

Name [?]:

3-(3-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-ethoxyphenyl)methyl]urea

SMILES [?]:

CCOc1ccc(cc1)CN(CCc2ccc(c(c2)OC)OC)C(=O)Nc3cccc(c3)Cl

InChi [?]:

InChI=1/C26H29ClN2O4/c1-4-33-23-11-8-20(9-12-23)18-29(26(30)28-22-7-5-6-21(27)17-22)15-14-19-10-13-24(31-2)25(16-19)32-3/h5-13,16-17H,4,14-15,18H2,1-3H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,23,21,2,29,30,28,6,8,15,5,9,16,13,12,19,32,10,14,7,31,27,4,17,18,24,33,26,11,25,22,20,3/E:(8,9)(11,12)/rA:33nCCOCCCCCCCNCCCCCCCCOCOCCONCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s11;d24;s24;s26;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉ClN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2192
Area:	736.431
Solvation:	-7.19155
Coulombic:	-53.5834

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	468.972
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.16
LogP (Chemaxon):	5.5

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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