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Chemical ID: 5942628
Chemical ID:
5942628
Name [?]:
3-[2-(3-ethoxypropyl)-3-oxo-isoindolin-1-yl]amino-N-pentyl-benzamide
SMILES [?]:
CCCCCNC(=O)c1cccc(c1)NC2c3ccccc3C(=O)N2CCCOCC
InChi [?]:
InChI=1/C25H33N3O3/c1-3-5-8-15-26-24(29)19-11-9-12-20(18-19)27-23-21-13-6-7-14-22(21)25(30)28(23)16-10-17-31-4-2/h6-7,9,11-14,18,23,27H,3-5,8,10,15-17H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,31,2,30,3,19,20,4,11,27,10,12,18,21,5,26,28,14,9,13,17,22,16,7,23,6,15,25,8,24,29/rA:31cCCCCCNCOCCCCCCNCCCCCCCCONCCCOCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;d9s13;s13;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;s16s23;s25;s26;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H33N3O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6658 |
Area: | 728.081 |
Solvation: | -4.53625 |
Coulombic: | -60.9781 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 423.548 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.87 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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