ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4379657

Chemical ID:

4379657

Name [?]:

N'-isopentyl-N-(p-tolylmethyl)oxamide

SMILES [?]:

Cc1ccc(cc1)CNC(=O)C(=O)NCCC(C)C

InChi [?]:

InChI=1/C15H22N2O2/c1-11(2)8-9-16-14(18)15(19)17-10-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,16,18)(H,17,19)

InChi Info:

AuxInfo=1/1/N:18,19,1,3,7,4,6,16,15,8,17,2,5,12,10,14,9,13,11/E:(1,2)(4,5)(6,7)/rA:19nCCCCCCCCNCOCONCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;d12;s12;s14;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₂₂N₂O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9871
Area:	508.569
Solvation:	-1.72713
Coulombic:	-49.2191

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	262.347
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.9
LogP (Chemaxon):	2.3

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