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Chemical ID: 7106545
Chemical ID:
7106545
Name [?]:
2-[4-(cycloheptylaminomethyl)-2-methoxy-phenoxy]-N-tert-butyl-acetamide
SMILES [?]:
CC(C)(C)NC(=O)COc1ccc(cc1OC)CNC2CCCCCC2
InChi [?]:
InChI=1/C21H34N2O3/c1-21(2,3)23-20(24)15-26-18-12-11-16(13-19(18)25-4)14-22-17-9-7-5-6-8-10-17/h11-13,17,22H,5-10,14-15H2,1-4H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,4,17,23,24,22,25,21,26,12,11,14,18,8,13,20,10,15,6,2,19,5,7,16,9/E:(1,2,3)(5,6)(7,8)(9,10)/rA:26nCCCCNCOCOCCCCCCOCCNCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;s13;s18;s19;s20;s21;s22;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H34N2O3 |
All Atoms: | 60 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.13413 |
Area: | 615.146 |
Solvation: | -6.24451 |
Coulombic: | -44.5618 |
Bond Count [?]
All: | 27 |
Single: | 23 |
Double: | 4 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 362.506 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.97 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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