Chemical ID: 4677812

c1ccc2c(c1)n(c(=N)n2CC(COc3ccc(cc3)Cl)O)CCN4CCCC4
Chemical ID:
4677812
Name [?]:
1-(4-chlorophenoxy)-3-[2-imino-3-(2-pyrrolidin-1-ylethyl)benzoimidazol-1-yl]-propan-2-ol
SMILES [?]:
c1ccc2c(c1)n(c(=N)n2CC(COc3ccc(cc3)Cl)O)CCN4CCCC4
InChi [?]:
InChI=1/C22H27ClN4O2/c23-17-7-9-19(10-8-17)29-16-18(28)15-27-21-6-2-1-5-20(21)26(22(27)24)14-13-25-11-3-4-12-25/h1-2,5-10,18,24,28H,3-4,11-16H2
InChi Info:
AuxInfo=1/0/N:1,2,27,28,6,3,17,19,16,20,26,29,24,23,11,13,18,12,15,5,4,8,21,9,25,7,10,22,14/E:(3,4)(7,8)(9,10)(11,12)/rA:29cCCCCCCNCNNCCCOCCCCCCClOCCNCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;w8;s4s8;s10;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s18;s12;s7;s23;s24;s25;s26;s27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H27ClN4O2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.7788
Area:655.868
Solvation:-5.61785
Coulombic:-54.7942
Bond Count [?]
All:32
Single:25
Double:7
Rotors:8
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:414.928
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.79
LogP (Chemaxon):4.78

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Descriptor Annotations

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