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Chemical ID: 3968749
Chemical ID:
3968749
Name [?]:
None
SMILES [?]:
CCN(CC)C(=O)NC1CC2c3cccc4c3c(c[nH]4)CC2N(C1)C
InChi [?]:
InChI=1/C20H28N4O/c1-4-24(5-2)20(25)22-14-10-16-15-7-6-8-17-19(15)13(11-21-17)9-18(16)23(3)12-14/h6-8,11,14,16,18,21H,4-5,9-10,12H2,1-3H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,5,25,2,4,14,13,15,21,10,19,24,18,9,12,11,16,22,17,6,20,8,23,3,7/E:(1,2)(4,5)/rA:25cCCNCCCONCCCCCCCCCCCNCCNCC/rB:s1;s2;s3;s4;s3;d6;s6;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s16s19;s18;s11s21;s22;s9s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H28N4O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.5973 |
Area: | 535.1 |
Solvation: | -2.78019 |
Coulombic: | -46.3134 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.463 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.07 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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