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Chemical ID: 5859470
Chemical ID:
5859470
Name [?]:
3,4-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(c(c3)Cl)Cl
InChi [?]:
InChI=1/C23H26Cl2N4O2/c1-15(2)21(27-22(30)17-7-10-19(24)20(25)13-17)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:1,3,18,19,11,15,25,12,14,26,17,20,29,9,2,10,24,13,27,28,4,22,5,31,30,8,21,7,16,23,6/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;s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26Cl2N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3449 |
Area: | 703.946 |
Solvation: | -4.25377 |
Coulombic: | -48.9059 |
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
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Experimental Annotations
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Descriptor Annotations
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