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Chemical ID: 5896205
Chemical ID:
5896205
Name [?]:
5-cyclopropylcarbonylamino-N-(2-diethylaminoethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-benzamide
SMILES [?]:
CCN(CC)CCNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)C4CC4
InChi [?]:
InChI=1/C28H39N5O3/c1-4-31(5-2)15-14-29-28(35)23-20-22(30-27(34)21-10-11-21)12-13-24(23)32-16-18-33(19-17-32)25-8-6-7-9-26(25)36-3/h6-9,12-13,20-21H,4-5,10-11,14-19H2,1-3H3,(H,29,35)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,5,30,2,4,25,26,24,27,35,36,14,15,7,6,18,22,19,21,12,34,13,11,16,23,28,32,9,8,31,3,17,20,33,10,29/E:(1,2)(4,5)(10,11)(16,17)(18,19)/rA:36nCCNCCCCNCOCCCCCCNCCNCCCCCCCCOCNCOCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s17;s18;s19;s20;s17s21;s20;s23;d24;s25;d26;d23s27;s28;s29;s13;s31;d32;s32;s34;s34s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H39N5O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.028 |
Area: | 789.78 |
Solvation: | -6.71652 |
Coulombic: | -65.5493 |
Bond Count [?]
All: | 39 |
Single: | 31 |
Double: | 8 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 493.641 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.52 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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