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Chemical ID: 5858623
Chemical ID:
5858623
Name [?]:
4-chloro-N-[2-methyl-1-[(4-pyrrolidin-1-ylphenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(cc1)N2CCCC2)NC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C23H27ClN4O2/c1-16(2)21(26-22(29)18-7-9-19(24)10-8-18)23(30)27-25-15-17-5-11-20(12-6-17)28-13-3-4-14-28/h5-12,15-16,21H,3-4,13-14H2,1-2H3,(H,26,29)(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,3,18,19,11,15,25,29,26,28,12,14,17,20,9,2,10,24,27,13,4,22,5,30,8,21,7,16,23,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:30cCCCCCONNCCCCCCCNCCCCNCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;s16s19;s4;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27ClN4O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6166 |
Area: | 671.152 |
Solvation: | -4.1622 |
Coulombic: | -49.004 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.939 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.68 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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