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Chemical ID: 3918394
Chemical ID:
3918394
Name [?]:
N-(2-methoxyethyl)-4-methyl-8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccn2c(c1)nc(c2NCCOC)c3ccccc3
InChi [?]:
InChI=1/C17H19N3O/c1-13-8-10-20-15(12-13)19-16(14-6-4-3-5-7-14)17(20)18-9-11-21-2/h3-8,10,12,18H,9,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,19,18,20,17,21,3,12,4,13,7,2,16,6,9,10,11,8,5,14/E:(4,5)(6,7)/rA:21nCCCCNCCNCCNCCOCCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s9;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19N3O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.29813 |
Area: | 484.398 |
Solvation: | -3.81181 |
Coulombic: | -32.127 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 281.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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