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Chemical ID: 6656385
Chemical ID:
6656385
Name [?]:
N-(o-tolyl)-N'-phenyl-butanediamide
SMILES [?]:
Cc1ccccc1NC(=O)CCC(=O)Nc2ccccc2
InChi [?]:
InChI=1/C17H18N2O2/c1-13-7-5-6-10-15(13)19-17(21)12-11-16(20)18-14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H,18,20)(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,4,5,3,17,21,6,12,11,2,16,7,13,9,15,8,14,10/E:(3,4)(8,9)/rA:21nCCCCCCCNCOCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55414 |
Area: | 500.643 |
Solvation: | -2.96195 |
Coulombic: | -40.573 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 282.337 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.23 |
LogP (Chemaxon): | 2.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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