Chemical ID: 5927992

CCCCCc1c(n2cccc(c2n1)OCc3ccccc3)NC(C)(C)C
Chemical ID:
5927992
Name [?]:
5-benzyloxy-8-pentyl-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
CCCCCc1c(n2cccc(c2n1)OCc3ccccc3)NC(C)(C)C
InChi [?]:
InChI=1/C23H31N3O/c1-5-6-8-14-19-21(25-23(2,3)4)26-16-11-15-20(22(26)24-19)27-17-18-12-9-7-10-13-18/h7,9-13,15-16,25H,5-6,8,14,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,25,26,27,2,3,20,4,19,21,10,18,22,5,11,9,16,17,6,12,7,13,24,14,23,8,15/E:(2,3,4)(9,10)(12,13)/rA:27nCCCCCCCNCCCCCNOCCCCCCCNCCCC/rB:s1;s2;s3;s4;s5;d6;s7;s8;d9;s10;d11;s8s12;s6d13;s12;s15;s16;s17;d18;s19;d20;d17s21;s7;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H31N3O
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:11.7817
Area:608.519
Solvation:-3.43131
Coulombic:-34.1535
Bond Count [?]
All:29
Single:22
Double:7
Rotors:9
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:365.512
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:6.58
LogP (Chemaxon):5.2

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Descriptor Annotations

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