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Chemical ID: 5859036
Chemical ID:
5859036
Name [?]:
4-methyl-N-[2-methyl-1-[(2-methyl-4-pyrrolidin-1-yl-phenyl)methyleneaminocarbamoyl]propyl]-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(cc2C)N3CCCC3
InChi [?]:
InChI=1/C25H32N4O2/c1-17(2)23(27-24(30)20-9-7-18(3)8-10-20)25(31)28-26-16-21-11-12-22(15-19(21)4)29-13-5-6-14-29/h7-12,15-17,23H,5-6,13-14H2,1-4H3,(H,27,30)(H,28,31)
InChi Info:
AuxInfo=1/1/N:13,14,1,26,29,30,3,7,4,6,21,22,28,31,24,19,12,2,25,5,20,23,11,8,15,18,10,17,27,9,16/E:(1,2)(5,6)(7,8)(9,10)(13,14)/rA:31cCCCCCCCCONCCCCCONNCCCCCCCCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s11;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s25;s23;s27;s28;s29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9678 |
Area: | 677.265 |
Solvation: | -3.96378 |
Coulombic: | -48.9234 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 420.547 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.94 |
LogP (Chemaxon): | 5.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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