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Chemical ID: 6632735

CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(cc2)[N+](=O)[O-]

Chemical ID:

6632735

Name [?]:

4-butoxy-N-[(4-nitrophenyl)methyleneaminocarbamoylmethyl]benzamide

SMILES [?]:

CCCCOc1ccc(cc1)C(=O)NCC(=O)NN=Cc2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C20H22N4O5/c1-2-3-12-29-18-10-6-16(7-11-18)20(26)21-14-19(25)23-22-13-15-4-8-17(9-5-15)24(27)28/h4-11,13H,2-3,12,14H2,1H3,(H,21,26)(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,2,3,22,26,8,10,23,25,7,11,4,20,15,21,9,24,6,16,12,14,19,18,27,17,13,28,29,5/E:(4,5)(6,7)(8,9)(10,11)(27,28)/CRV:24.5/rA:29nCCCCOCCCCCCCONCCONNCCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;w19;s20;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	5.88784
Area:	674.7
Solvation:	-10.9797
Coulombic:	-59.396

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	12
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	398.413
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	4.2
LogP (Chemaxon):	3.08

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value