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Chemical ID: 6444472
Chemical ID:
6444472
Name [?]:
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-isopropyl-5-methyl-cyclohexane-1-carboxamide
SMILES [?]:
CC1CCC(C(C1)C(=O)NCCc2ccc(c(c2)OC)OC)C(C)C
InChi [?]:
InChI=1/C21H33NO3/c1-14(2)17-8-6-15(3)12-18(17)21(23)22-11-10-16-7-9-19(24-4)20(13-16)25-5/h7,9,13-15,17-18H,6,8,10-12H2,1-5H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:24,25,1,22,20,3,14,4,15,12,11,7,18,23,2,13,5,6,16,17,8,10,9,21,19/E:(1,2)/rA:25cCCCCCCCCONCCCCCCCCOCOCCCC/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s5;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H33NO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.45353 |
Area: | 587.506 |
Solvation: | -5.23411 |
Coulombic: | -36.8302 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 347.492 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.15 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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