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Chemical ID: 5890088

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

Chemical ID:

5890088

Name [?]:

5-(3,3-dimethylbutanoylamino)-N-isopropyl-2-[4-(2-methoxyphenyl)piperazin-1-yl]-benzamide

SMILES [?]:

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

InChi [?]:

InChI=1/C27H38N4O3/c1-19(2)28-26(33)21-17-20(29-25(32)18-27(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,28,33)(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,3,32,33,34,26,21,22,20,23,10,11,14,18,15,17,8,30,2,9,7,12,19,24,28,5,31,4,27,13,16,29,6,25/E:(1,2)(3,4,5)(13,14)(15,16)/rA:34nCCCNCOCCCCCCNCCNCCCCCCCCOCNCOCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s24;s25;s9;s27;d28;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.1461
Area:	728.583
Solvation:	-6.06848
Coulombic:	-61.2266

Bond Count [?]

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

Chemical Properties

Molecular Weight:	466.616
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.43
LogP (Chemaxon):	4.78

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