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Chemical ID: 6002020
Chemical ID:
6002020
Name [?]:
4-ethyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-[2-(1-piperidyl)ethyl]benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)N(CCN2CCCCC2)CC(=O)Nc3cc(on3)C
InChi [?]:
InChI=1/C22H30N4O3/c1-3-18-7-9-19(10-8-18)22(28)26(14-13-25-11-5-4-6-12-25)16-21(27)23-20-15-17(2)29-24-20/h7-10,15H,3-6,11-14,16H2,1-2H3,(H,23,24,27)
InChi Info:
AuxInfo=1/1/N:1,29,2,17,16,18,4,8,5,7,15,19,13,12,25,20,26,3,6,24,21,9,23,28,14,11,22,10,27/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCCCCCONCCNCCCCCCCONCCCONC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s15;s16;s17;s14s18;s11;s20;d21;s21;s23;s24;d25;s26;d24s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N4O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8165 |
Area: | 644.274 |
Solvation: | -4.29032 |
Coulombic: | -46.913 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 398.499 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.21 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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