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Chemical ID: 3918431
Chemical ID:
3918431
Name [?]:
8-(4-methoxyphenyl)-4-methyl-N-tert-butyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1ccc2nc(c(n2c1)NC(C)(C)C)c3ccc(cc3)OC
InChi [?]:
InChI=1/C19H23N3O/c1-13-6-11-16-20-17(14-7-9-15(23-5)10-8-14)18(22(16)12-13)21-19(2,3)4/h6-12,21H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,23,3,17,21,18,20,4,10,2,16,19,5,7,8,12,6,11,9,22/E:(2,3,4)(7,8)(9,10)/rA:23nCCCCCNCCNCNCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s12;s12;s7;s16;d17;s18;d19;d16s20;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3O |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.52921 |
Area: | 492.515 |
Solvation: | -2.78367 |
Coulombic: | -32.1129 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 309.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.44 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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