Chemical ID: 6001730

CCCCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)C(C)(C)C
Chemical ID:
6001730
Name [?]:
N-butyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-tert-butyl-benzamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)C(C)(C)C
InChi [?]:
InChI=1/C21H29N3O3/c1-6-7-12-24(14-19(25)22-18-13-15(2)27-23-18)20(26)16-8-10-17(11-9-16)21(3,4)5/h8-11,13H,6-7,12,14H2,1-5H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,15,25,26,27,2,3,19,23,20,22,4,11,6,12,18,21,10,7,16,24,9,14,5,8,17,13/E:(3,4,5)(8,9)(10,11)/rA:27nCCCCNCCONCCCONCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d10s13;s12;s5;d16;s16;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H29N3O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.7026
Area:618.127
Solvation:-3.75062
Coulombic:-43.3235
Bond Count [?]
All:28
Single:21
Double:7
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:371.473
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.76
LogP (Chemaxon):4.32

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue