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Chemical ID: 4550139

CN(C)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3

Chemical ID:

4550139

Name [?]:

N-(4-dimethylaminophenyl)-3-nitro-4-pyrrolidin-1-yl-benzamide

SMILES [?]:

CN(C)c1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCC3

InChi [?]:

InChI=1/C19H22N4O3/c1-21(2)16-8-6-15(7-9-16)20-19(24)14-5-10-17(18(13-14)23(25)26)22-11-3-4-12-22/h5-10,13H,3-4,11-12H2,1-2H3,(H,20,24)

InChi Info:

AuxInfo=1/1/N:1,3,24,25,14,6,8,5,9,15,23,26,18,13,7,4,16,17,11,10,2,22,19,12,20,21/E:(1,2)(3,4)(6,7)(8,9)(11,12)(25,26)/CRV:23.5/rA:26nCNCCCCCCCNCOCCCCCCN+OO-NCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₄O₃
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	4.64043
Area:	568.783
Solvation:	-9.57915
Coulombic:	-43.3895

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	354.403
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.69
LogP (Chemaxon):	3.91

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