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Chemical ID: 4171430
Chemical ID:
4171430
Name [?]:
2-[(2-ethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILES [?]:
CCOc1ccccc1CN2CCc3cc(c(cc3C2)OC)OC
InChi [?]:
InChI=1/C20H25NO3/c1-4-24-18-8-6-5-7-16(18)13-21-10-9-15-11-19(22-2)20(23-3)12-17(15)14-21/h5-8,11-12H,4,9-10,13-14H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,22,2,7,6,8,5,13,12,15,18,10,20,14,9,19,4,16,17,11,23,21,3/rA:24cCCOCCCCCCCNCCCCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s16;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H25NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.22576 |
Area: | 544.473 |
Solvation: | -6.38605 |
Coulombic: | -26.8921 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.417 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.23 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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