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Chemical ID: 4158124

Chemical ID:

4158124

Name [?]:

2-[4-(2,5-dimethylphenoxy)butanoylamino]benzamide

SMILES [?]:

Cc1ccc(c(c1)OCCCC(=O)Nc2ccccc2C(=O)N)C

InChi [?]:

InChI=1/C19H22N2O3/c1-13-9-10-14(2)17(12-13)24-11-5-8-18(22)21-16-7-4-3-6-15(16)19(20)23/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H2,20,23)(H,21,22)

InChi Info:

AuxInfo=1/1/N:1,24,18,17,10,19,16,11,3,4,9,7,2,5,20,15,6,12,21,23,14,13,22,8/rA:24nCCCCCCCOCCCCONCCCCCCCONC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;d21;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₂O₃
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.85307
Area:	558.424
Solvation:	-4.10754
Coulombic:	-54.0801

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	326.39
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	3.17
LogP (Chemaxon):	3.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value