ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6717074

Chemical ID:

6717074

Name [?]:

N-[2-(1-propyl-3H-benzoimidazol-2-yl)ethyl]benzamide

SMILES [?]:

CCCn1c2ccccc2[nH+]c1CCNC(=O)c3ccccc3

InChi [?]:

InChI=1/C19H21N3O/c1-2-14-22-17-11-7-6-10-16(17)21-18(22)12-13-20-19(23)15-8-4-3-5-9-15/h3-11H,2,12-14H2,1H3,(H,20,23)/p+1

InChi Info:

AuxInfo=1/1/N:1,2,21,20,22,8,7,19,23,9,6,13,14,3,18,10,5,12,16,15,11,4,17/E:(4,5)(8,9)/rA:23nCCCNCCCCCCN+CCCNCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4d11;s12;s13;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₃O+
All Atoms:	23
Heavy Atoms:	23
Chiral Atoms:	0

ZAP Information [?]

Total:	-18.066
Area:	539.175
Solvation:	-31.5454
Coulombic:	-26.6964

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	308.398
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	3.84
LogP (Chemaxon):	3.72

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