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Chemical ID: 6005031

CCCCCCc1ccc(cc1)C(=O)N(CCN2CCOCC2)CC(=O)Nc3cc(on3)C

Chemical ID:

6005031

Name [?]:

4-hexyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-(2-morpholinoethyl)benzamide

SMILES [?]:

CCCCCCc1ccc(cc1)C(=O)N(CCN2CCOCC2)CC(=O)Nc3cc(on3)C

InChi [?]:

InChI=1/C25H36N4O4/c1-3-4-5-6-7-21-8-10-22(11-9-21)25(31)29(13-12-28-14-16-32-17-15-28)19-24(30)26-23-18-20(2)33-27-23/h8-11,18H,3-7,12-17,19H2,1-2H3,(H,26,27,30)

InChi Info:

AuxInfo=1/1/N:1,33,2,3,4,5,6,8,12,9,11,17,16,19,23,20,22,29,24,30,7,10,28,25,13,27,32,18,15,26,14,21,31/E:(8,9)(10,11)(14,15)(16,17)/rA:33nCCCCCCCCCCCCCONCCNCCOCCCCONCCCONC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s17;s18;s19;s20;s21;s18s22;s15;s24;d25;s25;s27;s28;d29;s30;d28s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₆N₄O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.9997
Area:	747.076
Solvation:	-5.67721
Coulombic:	-55.6881

Bond Count [?]

All:	35
Single:	28
Double:	7
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	456.578
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	4.22
LogP (Chemaxon):	3.58

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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