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Chemical ID: 5859597
Chemical ID:
5859597
Name [?]:
4-chloro-N-[2-methyl-1-[(3-methyl-4-pyrrolidin-1-yl-phenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
Cc1cc(ccc1N2CCCC2)C=NNC(=O)C(C(C)C)NC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C24H29ClN4O2/c1-16(2)22(27-23(30)19-7-9-20(25)10-8-19)24(31)28-26-15-18-6-11-21(17(3)14-18)29-12-4-5-13-29/h6-11,14-16,22H,4-5,12-13H2,1-3H3,(H,27,30)(H,28,31)
InChi Info:
AuxInfo=1/1/N:20,21,1,10,11,5,26,30,27,29,6,9,12,3,13,19,2,4,25,28,7,18,23,16,31,14,22,15,8,24,17/E:(1,2)(4,5)(7,8)(9,10)(12,13)/rA:31cCCCCCCCNCCCCCNNCOCCCCNCOCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s8s11;s4;w13;s14;s15;d16;s16;s18;s19;s19;s18;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29ClN4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1147 |
Area: | 683.894 |
Solvation: | -3.98261 |
Coulombic: | -49.1027 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 440.966 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.91 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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