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Chemical ID: 5892292

CCCC(=O)Nc1ccc(c(c1)C(=O)NC(C)CC)N2CCN(CC2)c3ccccc3OC

Chemical ID:

5892292

Name [?]:

5-butanoylamino-2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-sec-butyl-benzamide

SMILES [?]:

CCCC(=O)Nc1ccc(c(c1)C(=O)NC(C)CC)N2CCN(CC2)c3ccccc3OC

InChi [?]:

InChI=1/C26H36N4O3/c1-5-9-25(31)28-20-12-13-22(21(18-20)26(32)27-19(3)6-2)29-14-16-30(17-15-29)23-10-7-8-11-24(23)33-4/h7-8,10-13,18-19H,5-6,9,14-17H2,1-4H3,(H,27,32)(H,28,31)

InChi Info:

AuxInfo=1/1/N:1,19,17,33,2,18,28,29,3,27,30,8,9,21,25,22,24,12,16,7,11,10,26,31,4,13,15,6,20,23,5,14,32/E:(14,15)(16,17)/rA:33cCCCCONCCCCCCCONCCCCNCCNCCCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s15;s16;s16;s18;s10;s20;s21;s22;s23;s20s24;s23;s26;d27;s28;d29;d26s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₆N₄O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.983
Area:	726.909
Solvation:	-6.18971
Coulombic:	-61.0211

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	452.589
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	4.68
LogP (Chemaxon):	4.49

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