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Chemical ID: 7020921

Chemical ID:

7020921

Name [?]:

N-[2-[(3,4-dimethoxyphenyl)methyleneaminocarbamoyl]ethyl]benzamide

SMILES [?]:

COc1ccc(cc1OC)C=NNC(=O)CCNC(=O)c2ccccc2

InChi [?]:

InChI=1/C19H21N3O4/c1-25-16-9-8-14(12-17(16)26-2)13-21-22-18(23)10-11-20-19(24)15-6-4-3-5-7-15/h3-9,12-13H,10-11H2,1-2H3,(H,20,24)(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,10,24,23,25,22,26,5,4,16,17,7,11,6,21,3,8,14,19,18,12,13,15,20,2,9/E:(4,5)(6,7)/rA:26nCOCCCCCCOCCNNCOCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;s13;d14;s14;s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₁N₃O₄
All Atoms:	47
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	7.31859
Area:	618.945
Solvation:	-8.15504
Coulombic:	-53.0869

Bond Count [?]

All:	27
Single:	18
Double:	9
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	355.388
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	2.89
LogP (Chemaxon):	1.84

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value