ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5848685

Chemical ID:

5848685

Name [?]:

N-(2,4-dimethoxyphenyl)-2-ethyl-butanamide

SMILES [?]:

CCC(CC)C(=O)Nc1ccc(cc1OC)OC

InChi [?]:

InChI=1/C14H21NO3/c1-5-10(6-2)14(16)15-12-8-7-11(17-3)9-13(12)18-4/h7-10H,5-6H2,1-4H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,5,18,16,2,4,11,10,13,3,12,9,14,6,8,7,17,15/E:(1,2)(5,6)/rA:18nCCCCCCONCCCCCCOCOC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;d10;s11;d12;d9s13;s14;s15;s12;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₁NO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.80128
Area:	453.637
Solvation:	-3.53963
Coulombic:	-35.9819

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	251.321
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.79
LogP (Chemaxon):	2.85

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value