Chemical ID: 5856748

CC(C)C(C(=O)NN=Cc1ccc(cc1)N2CCCC2)NC(=O)c3cccc(c3)Cl
Chemical ID:
5856748
Name [?]:
3-chloro-N-[2-methyl-1-[(4-pyrrolidin-1-ylphenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(cc1)N2CCCC2)NC(=O)c3cccc(c3)Cl
InChi [?]:
InChI=1/C23H27ClN4O2/c1-16(2)21(26-22(29)18-6-5-7-19(24)14-18)23(30)27-25-15-17-8-10-20(11-9-17)28-12-3-4-13-28/h5-11,14-16,21H,3-4,12-13H2,1-2H3,(H,26,29)(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,3,18,19,26,25,27,11,15,12,14,17,20,29,9,2,10,24,28,13,4,22,5,30,8,21,7,16,23,6/E:(1,2)(3,4)(8,9)(10,11)(12,13)/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;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H27ClN4O2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:12.6968
Area:670.334
Solvation:-4.06151
Coulombic:-49.0584
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

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Descriptor Annotations

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