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Chemical ID: 3861716
Chemical ID:
3861716
Name [?]:
N-cyclohexyl-8-(2,3-dimethoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
COc1cccc(c1OC)c2c(n3ccccc3n2)NC4CCCCC4
InChi [?]:
InChI=1/C21H25N3O2/c1-25-17-12-8-11-16(20(17)26-2)19-21(22-15-9-4-3-5-10-15)24-14-7-6-13-18(24)23-19/h6-8,11-15,22H,3-5,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,24,23,25,16,15,5,22,26,6,4,17,14,21,7,3,18,11,8,12,20,19,13,2,9/E:(4,5)(9,10)/rA:26nCOCCCCCCOCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s12;s20;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92375 |
Area: | 538.683 |
Solvation: | -4.54333 |
Coulombic: | -39.5259 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 351.442 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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