ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6038847

Chemical ID:

6038847

Name [?]:

N-benzyl-N-[2-(pentylcarbamoyl)ethyl]pyrazine-2-carboxamide

SMILES [?]:

CCCCCNC(=O)CCN(Cc1ccccc1)C(=O)c2cnccn2

InChi [?]:

InChI=1/C20H26N4O2/c1-2-3-7-11-23-19(25)10-14-24(16-17-8-5-4-6-9-17)20(26)18-15-21-12-13-22-18/h4-6,8-9,12-13,15H,2-3,7,10-11,14,16H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,3,16,15,17,4,14,18,9,5,24,25,10,22,12,13,21,7,19,23,26,6,11,8,20/E:(5,6)(8,9)/rA:26nCCCCCNCOCCNCCCCCCCCOCCNCCN/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s11;d19;s19;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₆N₄O₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7599
Area:	602.176
Solvation:	-3.29453
Coulombic:	-50.3922

Bond Count [?]

All:	27
Single:	19
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	354.446
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.6
LogP (Chemaxon):	1.45

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