Chemical ID: 5046476

c1ccnc(c1)CNCC(COc2ccc(cc2)OCC(CNCc3ccccn3)O)O
Chemical ID:
5046476
Name [?]:
1-[4-[2-hydroxy-3-(2-pyridylmethylamino)propoxy]phenoxy]-3-(2-pyridylmethylamino)propan-2-ol
SMILES [?]:
c1ccnc(c1)CNCC(COc2ccc(cc2)OCC(CNCc3ccccn3)O)O
InChi [?]:
InChI=1/C24H30N4O4/c29-21(15-25-13-19-5-1-3-11-27-19)17-31-23-7-9-24(10-8-23)32-18-22(30)16-26-14-20-6-2-4-12-28-20/h1-12,21-22,25-26,29-30H,13-18H2
InChi Info:
AuxInfo=1/0/N:1,27,2,28,6,26,14,18,15,17,3,29,7,24,9,22,11,20,5,25,10,21,13,16,8,23,4,30,32,31,12,19/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:32cCCCNCCCNCCCOCCCCCCOCCCNCCCCCCNOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;s12;s13;d14;s15;d16;d13s17;s16;s19;s20;s21;s22;s23;s24;s25;d26;s27;d28;d25s29;s21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H30N4O4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:2
ZAP Information [?]
Total:8.34158
Area:753.175
Solvation:-10.4878
Coulombic:-72.6095
Bond Count [?]
All:34
Single:25
Double:9
Rotors:14
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:438.52
H-Bond Donors:4
H-Bond Acceptors:6
XLogP:0.83
LogP (Chemaxon):1.26

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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