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Chemical ID: 7020114
Chemical ID:
7020114
Name [?]:
N-[(4-butoxyphenyl)-(3-methylbutanoylamino)methyl]-3-methyl-butanamide
SMILES [?]:
CCCCOc1ccc(cc1)C(NC(=O)CC(C)C)NC(=O)CC(C)C
InChi [?]:
InChI=1/C21H34N2O3/c1-6-7-12-26-18-10-8-17(9-11-18)21(22-19(24)13-15(2)3)23-20(25)14-16(4)5/h8-11,15-16,21H,6-7,12-14H2,1-5H3,(H,22,24)(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,18,19,25,26,2,3,8,10,7,11,4,16,23,17,24,9,6,14,21,12,13,20,15,22,5/E:(2,3,4,5)(8,9)(10,11)(13,14)(15,16)(19,20)(22,23)(24,25)/gE:(1,2)/rA:26nCCCCOCCCCCCCNCOCCCCNCOCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;s17;s17;s12;s20;d21;s21;s23;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H34N2O3 |
All Atoms: | 60 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5824 |
Area: | 646.181 |
Solvation: | -4.57217 |
Coulombic: | -49.6256 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 362.506 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.09 |
LogP (Chemaxon): | 4.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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