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Chemical ID: 3861737
Chemical ID:
3861737
Name [?]:
N-cyclohexyl-8-(4-methoxyphenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C21H25N3O/c1-15-12-13-24-19(14-15)23-20(16-8-10-18(25-2)11-9-16)21(24)22-17-6-4-3-5-7-17/h8-14,17,22H,3-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,15,14,16,13,17,19,23,20,22,3,4,7,2,18,12,21,6,9,10,11,8,5,24/E:(4,5)(6,7)(8,9)(10,11)/rA:25nCCCCNCCNCCNCCCCCCCCCCCCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;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: | 10.6063 |
Area: | 537.734 |
Solvation: | -2.83708 |
Coulombic: | -32.7016 |
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: | 5.18 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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