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Chemical ID: 4158116
Chemical ID:
4158116
Name [?]:
N-(3-chloro-2-methyl-phenyl)-4-(2,5-dimethylphenoxy)-butanamide
SMILES [?]:
Cc1ccc(c(c1)OCCCC(=O)Nc2cccc(c2C)Cl)C
InChi [?]:
InChI=1/C19H22ClNO2/c1-13-9-10-14(2)18(12-13)23-11-5-8-19(22)21-17-7-4-6-16(20)15(17)3/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,21,17,10,18,16,11,3,4,9,7,2,5,20,19,15,6,12,22,14,13,8/rA:23nCCCCCCCOCCCCONCCCCCCCClC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22ClNO2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.66 |
Area: | 564.95 |
Solvation: | -3.46373 |
Coulombic: | -28.6632 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 331.836 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.7 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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