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Chemical ID: 4160374

Chemical ID:

4160374

Name [?]:

4-(2,4-dimethylphenoxy)-N-(2-isopropylphenyl)-butanamide

SMILES [?]:

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

InChi [?]:

InChI=1/C21H27NO2/c1-15(2)18-8-5-6-9-19(18)22-21(23)10-7-13-24-20-12-11-16(3)14-17(20)4/h5-6,8-9,11-12,14-15H,7,10,13H2,1-4H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:23,24,1,8,19,18,11,20,17,12,3,4,10,7,22,2,6,21,16,5,13,15,14,9/E:(1,2)/rA:24nCCCCCCCCOCCCCONCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇NO₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9317
Area:	580.371
Solvation:	-3.5776
Coulombic:	-29.0165

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	325.445
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.05
LogP (Chemaxon):	4.79

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