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Chemical ID: 5885014
Chemical ID:
5885014
Name [?]:
4-butoxy-N-(2-dimethylaminoethyl)-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)N(CCN(C)C)CC(=O)Nc2cc(nn2c3ccccc3C)C(C)(C)C
InChi [?]:
InChI=1/C31H43N5O3/c1-8-9-20-39-25-16-14-24(15-17-25)30(38)35(19-18-34(6)7)22-29(37)32-28-21-27(31(3,4)5)33-36(28)26-13-11-10-12-23(26)2/h10-17,21H,8-9,18-20,22H2,1-7H3,(H,32,37)
InChi Info:
AuxInfo=1/1/N:1,35,37,38,39,18,19,2,3,32,31,33,30,8,10,7,11,16,15,4,25,20,34,9,6,29,26,24,21,12,36,23,27,17,14,28,22,13,5/E:(3,4,5)(6,7)(14,15)(16,17)/rA:39nCCCCOCCCCCCCONCCNCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;s16;s17;s17;s14;s20;d21;s21;s23;d24;s25;d26;s24s27;s28;s29;d30;s31;d32;d29s33;s34;s26;s36;s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H43N5O3 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.365 |
Area: | 840.136 |
Solvation: | -5.63836 |
Coulombic: | -56.8169 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 533.705 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.17 |
LogP (Chemaxon): | 5.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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