ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5859827

COc1ccc(cc1OC)C(=O)NCC(=O)NN=Cc2ccc(cc2)OCc3ccccc3

Chemical ID:

5859827

Name [?]:

N-[(4-benzyloxyphenyl)methyleneaminocarbamoylmethyl]-3,4-dimethoxy-benzamide

SMILES [?]:

COc1ccc(cc1OC)C(=O)NCC(=O)NN=Cc2ccc(cc2)OCc3ccccc3

InChi [?]:

InChI=1/C25H25N3O5/c1-31-22-13-10-20(14-23(22)32-2)25(30)26-16-24(29)28-27-15-18-8-11-21(12-9-18)33-17-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,26,30)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,10,31,30,32,29,33,21,25,5,22,24,4,7,19,14,27,20,28,6,23,3,8,15,11,13,18,17,16,12,2,9,26/E:(4,5)(6,7)(8,9)(11,12)/rA:33nCOCCCCCCOCCONCCONNCCCCCCCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.19937
Area:	729.169
Solvation:	-9.02985
Coulombic:	-62.4017

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	447.483
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.35
LogP (Chemaxon):	3.19

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