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Chemical ID: 5862058

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

Chemical ID:

5862058

Name [?]:

N-[2-methyl-1-[(4-methyl-3-nitro-phenyl)methyleneaminocarbamoyl]propyl]benzamide

SMILES [?]:

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

InChi [?]:

InChI=1/C20H22N4O4/c1-13(2)18(22-19(25)16-7-5-4-6-8-16)20(26)23-21-12-15-10-9-14(3)17(11-15)24(27)28/h4-13,18H,1-3H3,(H,22,25)(H,23,26)

InChi Info:

AuxInfo=1/1/N:18,19,1,26,25,27,24,28,3,4,6,11,17,2,5,23,7,16,21,14,12,20,13,8,22,15,9,10/E:(1,2)(5,6)(7,8)(27,28)/CRV:24.5/rA:28cCCCCCCCN+OO-CNNCOCCCCNCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;w11;s12;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₂N₄O₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	6.16062
Area:	607.233
Solvation:	-9.0202
Coulombic:	-54.4943

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	382.413
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.34
LogP (Chemaxon):	4.0

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