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Chemical ID: 3943779

Cc1ccc(cc1)C(=O)NC2CCN(CC2)CC(=O)Nc3cccc(c3)[N+](=O)[O-]

Chemical ID:

3943779

Name [?]:

4-methyl-N-[1-[(3-nitrophenyl)carbamoylmethyl]-4-piperidyl]-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)NC2CCN(CC2)CC(=O)Nc3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H24N4O4/c1-15-5-7-16(8-6-15)21(27)23-17-9-11-24(12-10-17)14-20(26)22-18-3-2-4-19(13-18)25(28)29/h2-8,13,17H,9-12,14H2,1H3,(H,22,26)(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,23,22,24,3,7,4,6,12,16,13,15,26,17,2,5,11,21,25,18,8,20,10,14,27,19,9,28,29/E:(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:25.5/rA:29nCCCCCCCCONCCCNCCCCONCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s13;s14;s11s15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	6.51464
Area:	638.238
Solvation:	-9.4413
Coulombic:	-58.795

Bond Count [?]

All:	31
Single:	22
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	396.44
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.77
LogP (Chemaxon):	2.42

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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