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Chemical ID: 3918354
Chemical ID:
3918354
Name [?]:
N-benzyl-8-(3,4-dimethoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
COc1ccc(cc1OC)c2c(n3ccccc3n2)NCc4ccccc4
InChi [?]:
InChI=1/C22H21N3O2/c1-26-18-12-11-17(14-19(18)27-2)21-22(23-15-16-8-4-3-5-9-16)25-13-7-6-10-20(25)24-21/h3-14,23H,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,25,24,26,16,15,23,27,17,5,4,14,7,21,22,6,3,8,18,11,12,20,19,13,2,9/E:(4,5)(8,9)/rA:27nCOCCCCCCOCCCNCCCCCNNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s12;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.16228 |
Area: | 578.609 |
Solvation: | -5.30295 |
Coulombic: | -39.7316 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 359.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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