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Chemical ID: 6174050

COc1cc(ccc1OCc2ccccc2)C=NNC(=O)C(=O)Nc3ccc(cc3)Br

Chemical ID:

6174050

Name [?]:

N-[(4-benzyloxy-3-methoxy-phenyl)methyleneamino]-N'-(4-bromophenyl)-oxamide

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)C=NNC(=O)C(=O)Nc3ccc(cc3)Br

InChi [?]:

InChI=1/C23H20BrN3O4/c1-30-21-13-17(7-12-20(21)31-15-16-5-3-2-4-6-16)14-25-27-23(29)22(28)26-19-10-8-18(24)9-11-19/h2-14H,15H2,1H3,(H,26,28)(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,12,16,6,27,29,26,30,7,4,17,10,11,5,28,25,8,3,22,20,31,18,24,19,23,21,2,9/E:(3,4)(5,6)(8,9)(10,11)/rA:31nCOCCCCCCOCCCCCCCCNNCOCONCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;s19;d20;s20;d22;s22;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀BrN₃O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6378
Area:	689.745
Solvation:	-6.60578
Coulombic:	-59.7396

Bond Count [?]

All:	33
Single:	21
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	482.327
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.09
LogP (Chemaxon):	5.04

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

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Chemical Mix	Source	External ID	Descriptor	Value