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Chemical ID: 4490963
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
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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