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Chemical ID: 3941156
Chemical ID:
3941156
Name [?]:
N'-(3-acetamidophenyl)-N,N-dipyrrolidin-5-yl-pyrrolidine-1,2-dicarboxamide
SMILES [?]:
CC(=O)Nc1cccc(c1)NC(=O)C2CCCN2C(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C20H21ClN4O3/c1-13(26)22-16-4-2-5-17(12-16)23-19(27)18-6-3-11-25(18)20(28)24-15-9-7-14(21)8-10-15/h2,4-5,7-10,12,18H,3,6,11H2,1H3,(H,22,26)(H,23,27)(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,7,16,6,8,15,24,26,23,27,17,10,2,25,22,5,9,14,12,19,28,4,11,21,18,3,13,20/E:(7,8)(9,10)/rA:28cCCONCCCCCCNCOCCCCNCONCCCCCCCl/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s14;s15;s16;s14s17;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21ClN4O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8723 |
Area: | 625.163 |
Solvation: | -4.75678 |
Coulombic: | -69.6385 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.859 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 2.28 |
LogP (Chemaxon): | 3.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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