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Chemical ID: 7020134
Chemical ID:
7020134
Name [?]:
N-[(4-isopentyloxyphenyl)-(3-methylbutanoylamino)methyl]-3-methyl-butanamide
SMILES [?]:
CC(C)CCOc1ccc(cc1)C(NC(=O)CC(C)C)NC(=O)CC(C)C
InChi [?]:
InChI=1/C22H36N2O3/c1-15(2)11-12-27-19-9-7-18(8-10-19)22(23-20(25)13-16(3)4)24-21(26)14-17(5)6/h7-10,15-17,22H,11-14H2,1-6H3,(H,23,25)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,3,19,20,26,27,9,11,8,12,4,5,17,24,2,18,25,10,7,15,22,13,14,21,16,23,6/E:(1,2)(3,4,5,6)(7,8)(9,10)(13,14)(16,17)(20,21)(23,24)(25,26)/gE:(1,2)/rA:27nCCCCCOCCCCCCCNCOCCCCNCOCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;s14;d15;s15;s17;s18;s18;s13;s21;d22;s22;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H36N2O3 |
All Atoms: | 63 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9632 |
Area: | 658.908 |
Solvation: | -4.50949 |
Coulombic: | -49.9115 |
Bond Count [?]
All: | 27 |
Single: | 22 |
Double: | 5 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 376.533 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.59 |
LogP (Chemaxon): | 4.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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