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Chemical ID: 5861808

Cc1ccc(cc1)COc2ccc(cc2Br)C=NNC(=O)C(C(C)C)NC(=O)c3ccccc3

Chemical ID:

5861808

Name [?]:

N-[1-[[3-bromo-4-(p-tolylmethoxy)phenyl]methyleneaminocarbamoyl]-2-methyl-propyl]benzamide

SMILES [?]:

Cc1ccc(cc1)COc2ccc(cc2Br)C=NNC(=O)C(C(C)C)NC(=O)c3ccccc3

InChi [?]:

InChI=1/C27H28BrN3O3/c1-18(2)25(30-26(32)22-7-5-4-6-8-22)27(33)31-29-16-21-13-14-24(23(28)15-21)34-17-20-11-9-19(3)10-12-20/h4-16,18,25H,17H2,1-3H3,(H,30,32)(H,31,33)

InChi Info:

AuxInfo=1/1/N:24,25,1,32,31,33,30,34,3,7,4,6,12,11,14,17,8,23,2,5,13,29,15,10,22,27,20,16,18,26,19,28,21,9/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:34cCCCCCCCCOCCCCCCBrCNNCOCCCCNCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s15;s13;w17;s18;s19;d20;s20;s22;s23;s23;s22;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈BrN₃O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	13.2596
Area:	740.06
Solvation:	-5.24186
Coulombic:	-51.6129

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	522.434
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	7.21
LogP (Chemaxon):	6.36

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