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Chemical ID: 5892829
Chemical ID:
5892829
Name [?]:
N-(2-methoxyethyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3-phenylprop-2-enoylamino)benzamide
SMILES [?]:
COCCNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)C=Cc4ccccc4
InChi [?]:
InChI=1/C30H34N4O4/c1-37-21-16-31-30(36)25-22-24(32-29(35)15-12-23-8-4-3-5-9-23)13-14-26(25)33-17-19-34(20-18-33)27-10-6-7-11-28(27)38-2/h3-15,22H,16-21H2,1-2H3,(H,31,36)(H,32,35)
InChi Info:
AuxInfo=1/1/N:1,27,36,35,37,22,23,34,38,21,24,32,11,12,31,4,15,19,16,18,3,9,33,10,8,13,20,25,29,6,5,28,14,17,30,7,2,26/E:(4,5)(8,9)(17,18)(19,20)/rA:38nCOCCNCOCCCCCCNCCNCCCCCCCCOCNCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s25;s26;s10;s28;d29;s29;w31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N4O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2824 |
Area: | 787.22 |
Solvation: | -8.39808 |
Coulombic: | -70.0683 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 514.616 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 4.41 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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