ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5890014

CC(C)CNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)C(C)(C)C

Chemical ID:

5890014

Name [?]:

5-(2,2-dimethylpropanoylamino)-N-isobutyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-benzamide

SMILES [?]:

CC(C)CNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)C(C)(C)C

InChi [?]:

InChI=1/C27H38N4O3/c1-19(2)18-28-25(32)21-17-20(29-26(33)27(3,4)5)11-12-22(21)30-13-15-31(16-14-30)23-9-7-8-10-24(23)34-6/h7-12,17,19H,13-16,18H2,1-6H3,(H,28,32)(H,29,33)

InChi Info:

AuxInfo=1/1/N:1,3,32,33,34,27,22,23,21,24,11,12,15,19,16,18,9,4,2,10,8,13,20,25,6,29,31,5,28,14,17,7,30,26/E:(1,2)(3,4,5)(13,14)(15,16)/rA:34nCCCCNCOCCCCCCNCCNCCCCCCCCOCNCOCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s25;s26;s10;s28;d29;s29;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₈N₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3606
Area:	736.439
Solvation:	-6.05036
Coulombic:	-62.1058

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	466.616
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.44
LogP (Chemaxon):	5.31

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