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Chemical ID: 4505146
Chemical ID:
4505146
Name [?]:
3-[2-[4-(3-methoxy-2-methyl-phenyl)piperazin-1-yl]ethyl]-1-(o-tolyl)urea
SMILES [?]:
Cc1ccccc1NC(=O)NCCN2CCN(CC2)c3cccc(c3C)OC
InChi [?]:
InChI=1/C22H30N4O2/c1-17-7-4-5-8-19(17)24-22(27)23-11-12-25-13-15-26(16-14-25)20-9-6-10-21(28-3)18(20)2/h4-10H,11-16H2,1-3H3,(H2,23,24,27)
InChi Info:
AuxInfo=1/1/N:1,26,28,4,5,22,3,6,21,23,12,13,15,19,16,18,2,25,7,20,24,9,11,8,14,17,10,27/E:(13,14)(15,16)/rA:28nCCCCCCCNCONCCNCCNCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s17;s14s18;s17;s20;d21;s22;d23;d20s24;s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H30N4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6585 |
Area: | 631.214 |
Solvation: | -4.1218 |
Coulombic: | -53.8767 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.499 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.95 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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