Chemical ID: 5862121

CCCCOc1ccc(cc1Br)C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2
Chemical ID:
5862121
Name [?]:
N-[1-[(3-bromo-4-butoxy-phenyl)methyleneaminocarbamoyl]-2-methyl-propyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1Br)C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2
InChi [?]:
InChI=1/C23H28BrN3O3/c1-4-5-13-30-20-12-11-17(14-19(20)24)15-25-27-23(29)21(16(2)3)26-22(28)18-9-7-6-8-10-18/h6-12,14-16,21H,4-5,13H2,1-3H3,(H,26,28)(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,20,21,2,3,28,27,29,26,30,8,7,4,10,13,19,9,25,11,6,18,23,16,12,14,22,15,24,17,5/E:(2,3)(7,8)(9,10)/rA:30cCCCCOCCCCCCBrCNNCOCCCCNCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s9;w13;s14;s15;d16;s16;s18;s19;s19;s18;s22;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H28BrN3O3
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:12.2489
Area:680.437
Solvation:-4.76207
Coulombic:-51.0399
Bond Count [?]
All:31
Single:22
Double:9
Rotors:12
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:474.391
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:6.41
LogP (Chemaxon):5.32

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Descriptor Annotations

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