Chemical ID: 5858045

CC(C)C(C(=O)NN=Cc1ccc(cc1)N2CCCC2)NC(=O)c3ccc(cc3Cl)Cl
Chemical ID:
5858045
Name [?]:
2,4-dichloro-N-[2-methyl-1-[(4-pyrrolidin-1-ylphenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
CC(C)C(C(=O)NN=Cc1ccc(cc1)N2CCCC2)NC(=O)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C23H26Cl2N4O2/c1-15(2)21(27-22(30)19-10-7-17(24)13-20(19)25)23(31)28-26-14-16-5-8-18(9-6-16)29-11-3-4-12-29/h5-10,13-15,21H,3-4,11-12H2,1-2H3,(H,27,30)(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,3,18,19,11,15,26,12,14,25,17,20,28,9,2,10,27,13,24,29,4,22,5,31,30,8,21,7,16,23,6/E:(1,2)(3,4)(5,6)(8,9)(11,12)/rA:31cCCCCCONNCCCCCCCNCCCCNCOCCCCCCClCl/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;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H26Cl2N4O2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:12.9431
Area:692.0
Solvation:-4.35693
Coulombic:-48.3867
Bond Count [?]
All:33
Single:24
Double:9
Rotors:9
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:461.384
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:6.31
LogP (Chemaxon):5.2

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue