Chemical ID: 4246832

COc1ccc(c(c1)OC)NC(=O)NCCN2CCN(CC2)c3ccccc3F
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

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Descriptor Annotations

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