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Chemical ID: 3861742
Chemical ID:
3861742
Name [?]:
N-cyclohexyl-8-(4-methoxyphenyl)-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1cccn2c1nc(c2NC3CCCCC3)c4ccc(cc4)OC
InChi [?]:
InChI=1/C21H25N3O/c1-15-7-6-14-24-20(15)23-19(16-10-12-18(25-2)13-11-16)21(24)22-17-8-4-3-5-9-17/h6-7,10-14,17,22H,3-5,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,15,14,16,4,3,13,17,19,23,20,22,5,2,18,12,21,9,7,10,11,8,6,24/E:(4,5)(8,9)(10,11)(12,13)/rA:25nCCCCCNCNCCNCCCCCCCCCCCCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;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: | 10.6354 |
Area: | 537.792 |
Solvation: | -2.80943 |
Coulombic: | -32.9369 |
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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