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Chemical ID: 5890056

CC(C)CNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)C4CCC4

Chemical ID:

5890056

Name [?]:

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

SMILES [?]:

CC(C)CNC(=O)c1cc(ccc1N2CCN(CC2)c3ccccc3OC)NC(=O)C4CCC4

InChi [?]:

InChI=1/C27H36N4O3/c1-19(2)18-28-27(33)22-17-21(29-26(32)20-7-6-8-20)11-12-23(22)30-13-15-31(16-14-30)24-9-4-5-10-25(24)34-3/h4-5,9-12,17,19-20H,6-8,13-16,18H2,1-3H3,(H,28,33)(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,3,27,22,23,33,32,34,21,24,11,12,15,19,16,18,9,4,2,31,10,8,13,20,25,29,6,5,28,14,17,30,7,26/E:(1,2)(7,8)(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;s32;s31s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₆N₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1362
Area:	731.464
Solvation:	-6.15039
Coulombic:	-61.5202

Bond Count [?]

All:	37
Single:	29
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	464.6
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.47
LogP (Chemaxon):	4.53

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