ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6431690

Chemical ID:

6431690

Name [?]:

3-(4-methoxyphenyl)-N-(p-tolyl)benzamide

SMILES [?]:

Cc1ccc(cc1)NC(=O)c2cccc(c2)c3ccc(cc3)OC

InChi [?]:

InChI=1/C21H19NO2/c1-15-6-10-19(11-7-15)22-21(23)18-5-3-4-17(14-18)16-8-12-20(24-2)13-9-16/h3-14H,1-2H3,(H,22,23)

InChi Info:

AuxInfo=1/1/N:1,24,13,14,12,3,7,18,22,4,6,19,21,16,2,17,15,11,5,20,9,8,10,23/E:(6,7)(8,9)(10,11)(12,13)/rA:24nCCCCCCCNCOCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;d12;s13;d14;d11s15;s15;s17;d18;s19;d20;d17s21;s20;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₉NO₂
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	10.0714
Area:	541.54
Solvation:	-3.4671
Coulombic:	-31.2942

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	317.381
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.28
LogP (Chemaxon):	5.0

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value