Chemical ID: 5885205

CCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C
Chemical ID:
5885205
Name [?]:
N-ethyl-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-4-tert-butyl-benzamide
SMILES [?]:
CCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C29H38N4O2/c1-9-32(27(35)21-13-15-22(16-14-21)28(3,4)5)19-26(34)30-25-18-24(29(6,7)8)31-33(25)23-12-10-11-20(2)17-23/h10-18H,9,19H2,1-8H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,19,33,34,35,21,22,23,2,15,16,14,27,31,28,30,18,9,4,17,26,29,13,10,8,5,24,32,20,7,11,3,12,6,25/E:(3,4,5)(6,7,8)(13,14)(15,16)/rA:35nCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s17;s10;s20;s20;s20;s3;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H38N4O2
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:14.9067
Area:745.905
Solvation:-3.74088
Coulombic:-45.6664
Bond Count [?]
All:37
Single:27
Double:10
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:474.638
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.51
LogP (Chemaxon):6.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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