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Chemical ID: 3954184

Cc1ccc(c(c1)CC(C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-])NC(=O)C)C

Chemical ID:

3954184

Name [?]:

N-[2-(2,5-dimethylphenyl)-1-[4-(4-nitrobenzoyl)piperazin-1-yl]carbonyl-ethyl]acetamide

SMILES [?]:

Cc1ccc(c(c1)CC(C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)[N+](=O)[O-])NC(=O)C)C

InChi [?]:

InChI=1/C24H28N4O5/c1-16-4-5-17(2)20(14-16)15-22(25-18(3)29)24(31)27-12-10-26(11-13-27)23(30)19-6-8-21(9-7-19)28(32)33/h4-9,14,22H,10-13,15H2,1-3H3,(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,33,32,3,4,21,25,22,24,14,16,13,17,7,8,2,5,30,20,6,23,9,18,10,29,15,12,26,31,19,11,27,28/E:(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:28.5/rA:33cCCCCCCCCCCONCCNCCCOCCCCCCN+OO-NCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s9;s29;d30;s30;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₈N₄O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	5.94253
Area:	662.546
Solvation:	-10.6211
Coulombic:	-63.7853

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	452.503
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	2.79
LogP (Chemaxon):	2.33

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value