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Chemical ID: 4246832
Chemical ID:
4246832
Name [?]:
1-(2,4-dimethoxyphenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]urea
SMILES [?]:
COc1ccc(c(c1)OC)NC(=O)NCCN2CCN(CC2)c3ccccc3F
InChi [?]:
InChI=1/C21H27FN4O3/c1-28-16-7-8-18(20(15-16)29-2)24-21(27)23-9-10-25-11-13-26(14-12-25)19-6-4-3-5-17(19)22/h3-8,15H,9-14H2,1-2H3,(H2,23,24,27)
InChi Info:
AuxInfo=1/1/N:1,10,26,25,27,24,4,5,15,16,18,22,19,21,8,3,28,6,23,7,12,29,14,11,17,20,13,2,9/E:(11,12)(13,14)/rA:29nCOCCCCCCOCNCONCCNCCNCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;d12;s12;s14;s15;s16;s17;s18;s19;s20;s17s21;s20;s23;d24;s25;d26;d23s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27FN4O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98859 |
Area: | 637.0 |
Solvation: | -5.93642 |
Coulombic: | -65.0791 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 402.463 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.57 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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