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Chemical ID: 6509739

COc1cc(cc(c1OCc2ccccc2)Br)C=NNC(=O)c3ccccc3N

Chemical ID:

6509739

Name [?]:

2-amino-N-[(4-benzyloxy-3-bromo-5-methoxy-phenyl)methyleneamino]benzamide

SMILES [?]:

COc1cc(cc(c1OCc2ccccc2)Br)C=NNC(=O)c3ccccc3N

InChi [?]:

InChI=1/C22H20BrN3O3/c1-28-20-12-16(13-25-26-22(27)17-9-5-6-10-19(17)24)11-18(23)21(20)29-14-15-7-3-2-4-8-15/h2-13H,14,24H2,1H3,(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,25,26,12,16,24,27,6,4,18,10,11,5,23,7,28,3,8,21,17,29,19,20,22,2,9/E:(3,4)(7,8)/rA:29nCOCCCCCCOCCCCCCCBrCNNCOCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s7;s5;w18;s19;s20;d21;s21;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀BrN₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	9.36113
Area:	619.64
Solvation:	-6.12988
Coulombic:	-52.626

Bond Count [?]

All:	31
Single:	20
Double:	11
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	454.317
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	5.68
LogP (Chemaxon):	5.17

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