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Chemical ID: 3861729
Chemical ID:
3861729
Name [?]:
N-cyclohexyl-8-(4-methoxyphenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1ccc2nc(c(n2c1)NC3CCCCC3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C21H25N3O/c1-15-8-13-19-23-20(16-9-11-18(25-2)12-10-16)21(24(19)14-15)22-17-6-4-3-5-7-17/h8-14,17,22H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,15,14,16,13,17,3,19,23,20,22,4,10,2,18,12,21,5,7,8,11,6,9,24/E:(4,5)(6,7)(9,10)(11,12)/rA:25nCCCCCNCCNCNCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s15;s12s16;s7;s18;d19;s20;d21;d18s22;s21;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6526 |
Area: | 539.671 |
Solvation: | -2.83914 |
Coulombic: | -32.7599 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.97 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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