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Chemical ID: 4490963

Cc1cccc(c1C)NC(=O)NCCN2CCN(CC2)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4490963

Name [?]:

1-(2,3-dimethylphenyl)-3-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]urea

SMILES [?]:

Cc1cccc(c1C)NC(=O)NCCN2CCN(CC2)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C21H27N5O3/c1-16-4-3-5-20(17(16)2)23-21(27)22-10-11-24-12-14-25(15-13-24)18-6-8-19(9-7-18)26(28)29/h3-9H,10-15H2,1-2H3,(H2,22,23,27)

InChi Info:

AuxInfo=1/1/N:1,8,4,3,5,22,26,23,25,13,14,16,20,17,19,2,7,21,24,6,10,12,9,15,18,27,11,28,29/E:(6,7)(8,9)(12,13)(14,15)(28,29)/CRV:26.5/rA:29nCCCCCCCCNCONCCNCCNCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;d10;s10;s12;s13;s14;s15;s16;s17;s18;s15s19;s18;s21;d22;s23;d24;d21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₇N₅O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	7.61989
Area:	643.18
Solvation:	-8.45961
Coulombic:	-57.6932

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	397.471
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.01
LogP (Chemaxon):	3.52

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