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Chemical ID: 5874243

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CCC(=O)NC(C)c2ccccc2)Cc3ccccc3

Chemical ID:

5874243

Name [?]:

N-benzyl-4-methyl-3-nitro-N-[2-(1-phenylethylcarbamoyl)ethyl]benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CCC(=O)NC(C)c2ccccc2)Cc3ccccc3

InChi [?]:

InChI=1/C26H27N3O4/c1-19-13-14-23(17-24(19)29(32)33)26(31)28(18-21-9-5-3-6-10-21)16-15-25(30)27-20(2)22-11-7-4-8-12-22/h3-14,17,20H,15-16,18H2,1-2H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,20,31,24,30,32,23,25,29,33,22,26,3,4,15,14,6,27,2,19,28,21,5,7,16,11,18,13,8,17,12,9,10/E:(5,6)(7,8)(9,10)(11,12)(32,33)/CRV:29.5/rA:33cCCCCCCCN+OO-CONCCCONCCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;d16;s16;s18;s19;s19;s21;d22;s23;d24;d21s25;s13;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	8.87643
Area:	704.857
Solvation:	-8.74499
Coulombic:	-52.3357

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	445.51
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.84
LogP (Chemaxon):	4.68

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

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Chemical Mix	Source	External ID	Descriptor	Value