ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4168201

Chemical ID:

4168201

Name [?]:

3,4-dimethoxy-N-(2,4,6-trimethylphenyl)-benzamide

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)c2ccc(c(c2)OC)OC)C

InChi [?]:

InChI=1/C18H21NO3/c1-11-8-12(2)17(13(3)9-11)19-18(20)14-6-7-15(21-4)16(10-14)22-5/h6-10H,1-5H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,8,22,21,19,13,14,7,3,17,2,6,4,12,15,16,5,10,9,11,20,18/E:(2,3)(8,9)(12,13)/rA:22nCCCCCCCCNCOCCCCCCOCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₁NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	7.36778
Area:	504.231
Solvation:	-5.23799
Coulombic:	-35.2894

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	299.364
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.44
LogP (Chemaxon):	2.7

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