Chemical ID: 7020958

COc1cc(cc(c1OC)Br)C=NNC(=O)CCCCCNC(=O)c2ccccc2
Chemical ID:
7020958
Name [?]:
N-[5-[(3-bromo-4,5-dimethoxy-phenyl)methyleneaminocarbamoyl]pentyl]benzamide
SMILES [?]:
COc1cc(cc(c1OC)Br)C=NNC(=O)CCCCCNC(=O)c2ccccc2
InChi [?]:
InChI=1/C22H26BrN3O4/c1-29-19-14-16(13-18(23)21(19)30-2)15-25-26-20(27)11-7-4-8-12-24-22(28)17-9-5-3-6-10-17/h3,5-6,9-10,13-15H,4,7-8,11-12H2,1-2H3,(H,24,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,10,28,19,27,29,18,20,26,30,17,21,6,4,12,5,25,7,3,15,8,23,11,22,13,14,16,24,2,9/E:(5,6)(9,10)/rA:30nCOCCCCCCOCBrCNNCOCCCCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s5;w12;s13;s14;d15;s15;s17;s18;s19;s20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H26BrN3O4
All Atoms:56
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.6783
Area:725.39
Solvation:-7.45639
Coulombic:-54.7491
Bond Count [?]
All:31
Single:22
Double:9
Rotors:13
Chiral:1
Rigid Segments:10
Chemical Properties
Molecular Weight:476.364
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:4.76
LogP (Chemaxon):3.68

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Descriptor Annotations

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