Chemical ID: 3858259

CC(C)COc1ccc(cc1)c2nnn(n2)CC(=O)NCc3ccc(cc3)OC
Chemical ID:
3858259
Name [?]:
2-[5-(4-isobutoxyphenyl)tetrazol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILES [?]:
CC(C)COc1ccc(cc1)c2nnn(n2)CC(=O)NCc3ccc(cc3)OC
InChi [?]:
InChI=1/C21H25N5O3/c1-15(2)14-29-19-10-6-17(7-11-19)21-23-25-26(24-21)13-20(27)22-12-16-4-8-18(28-3)9-5-16/h4-11,15H,12-14H2,1-3H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,3,29,23,27,8,10,24,26,7,11,21,17,4,2,22,9,25,6,18,12,20,13,16,14,15,19,28,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:29nCCCCOCCCCCCCNNNNCCONCCCCCCCOC/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d12s15;s15;s17;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s25;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25N5O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.0116
Area:668.921
Solvation:-5.7114
Coulombic:-41.9069
Bond Count [?]
All:31
Single:22
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:395.455
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.01
LogP (Chemaxon):2.97

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Descriptor Annotations

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