Chemical ID: 5928828

CCOc1ccc(cc1)c2c(n3cc(ccc3n2)Cl)NC(C)(C)CC(C)(C)C
Chemical ID:
5928828
Name [?]:
3-chloro-8-(4-ethoxyphenyl)-N-(1,1,3,3-tetramethylbutyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CCOc1ccc(cc1)c2c(n3cc(ccc3n2)Cl)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C23H30ClN3O/c1-7-28-18-11-8-16(9-12-18)20-21(26-23(5,6)15-22(2,3)4)27-14-17(24)10-13-19(27)25-20/h8-14,26H,7,15H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,26,27,28,22,23,2,6,8,15,5,9,16,13,24,7,14,4,17,10,11,25,21,19,18,20,12,3/E:(2,3,4)(5,6)(8,9)(11,12)/rA:28nCCOCCCCCCCCNCCCCCNClNCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;d13;s14;d15;s12s16;s10d17;s14;s11;s20;s21;s21;s21;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H30ClN3O
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.1436
Area:584.756
Solvation:-2.47524
Coulombic:-33.9559
Bond Count [?]
All:30
Single:23
Double:7
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:399.957
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:7.3
LogP (Chemaxon):6.01

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