ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7505031

Chemical ID:

7505031

Name [?]:

N-benzyl-2-(2,6-dimethylphenoxy)-propanamide

SMILES [?]:

Cc1cccc(c1OC(C)C(=O)NCc2ccccc2)C

InChi [?]:

InChI=1/C18H21NO2/c1-13-8-7-9-14(2)17(13)21-15(3)18(20)19-12-16-10-5-4-6-11-16/h4-11,15H,12H2,1-3H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,21,10,18,17,19,4,3,5,16,20,14,2,6,9,15,7,11,13,12,8/E:(1,2)(5,6)(8,9)(10,11)(13,14)/rA:21cCCCCCCCOCCCONCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s9;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₂
All Atoms:	42
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	9.17511
Area:	496.747
Solvation:	-3.24356
Coulombic:	-31.9733

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	283.365
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.8
LogP (Chemaxon):	3.97

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value