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Chemical ID: 5878615
Chemical ID:
5878615
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-N-benzyl-cyclohexanecarboxamide
SMILES [?]:
c1ccc(cc1)CN(Cc2ccc3c(c2)OCO3)C(=O)C4CCCCC4
InChi [?]:
InChI=1/C22H25NO3/c24-22(19-9-5-2-6-10-19)23(14-17-7-3-1-4-8-17)15-18-11-12-20-21(13-18)26-16-25-20/h1,3-4,7-8,11-13,19H,2,5-6,9-10,14-16H2
InChi Info:
AuxInfo=1/0/N:1,24,2,6,23,25,3,5,22,26,11,12,15,7,9,17,4,10,21,13,14,19,8,20,18,16/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCCCCCCCNCCCCCCCOCOCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;d19;s19;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25NO3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0989 |
Area: | 548.97 |
Solvation: | -3.62539 |
Coulombic: | -35.3878 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 351.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.94 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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