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Chemical ID: 4351490

CCOc1ccccc1NC(=O)c2cc(ccc2N3CCN(CC3)Cc4ccccc4)[N+](=O)[O-]

Chemical ID:

4351490

Name [?]:

2-(4-benzylpiperazin-1-yl)-N-(2-ethoxyphenyl)-5-nitro-benzamide

SMILES [?]:

CCOc1ccccc1NC(=O)c2cc(ccc2N3CCN(CC3)Cc4ccccc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H28N4O4/c1-2-34-25-11-7-6-10-23(25)27-26(31)22-18-21(30(32)33)12-13-24(22)29-16-14-28(15-17-29)19-20-8-4-3-5-9-20/h3-13,18H,2,14-17,19H2,1H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:1,2,29,28,30,7,6,27,31,8,5,16,17,21,23,20,24,14,25,26,15,13,9,18,4,11,10,22,19,32,12,33,34,3/E:(4,5)(8,9)(14,15)(16,17)(32,33)/CRV:30.5/rA:34nCCOCCCCCCNCOCCCCCCNCCNCCCCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s19;s20;s21;s22;s19s23;s22;s25;s26;d27;s28;d29;d26s30;s15;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₈N₄O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	7.92143
Area:	709.891
Solvation:	-9.82585
Coulombic:	-52.0259

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	460.525
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.66
LogP (Chemaxon):	4.99

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