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Chemical ID: 7375345
Chemical ID:
7375345
Name [?]:
(4-cyanophenyl)methyl 4-(isopropylcarbamoylaminomethyl)benzoate
SMILES [?]:
CC(C)NC(=O)NCc1ccc(cc1)C(=O)OCc2ccc(cc2)C#N
InChi [?]:
InChI=1/C20H21N3O3/c1-14(2)23-20(25)22-12-16-7-9-18(10-8-16)19(24)26-13-17-5-3-15(11-21)4-6-17/h3-10,14H,12-13H2,1-2H3,(H2,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,3,21,23,20,24,10,14,11,13,25,8,18,2,22,9,19,12,15,5,26,7,4,16,6,17/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:26nCCCNCONCCCCCCCCOOCCCCCCCCN/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H21N3O3 |
All Atoms: | 47 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5721 |
Area: | 629.832 |
Solvation: | -3.17375 |
Coulombic: | -60.5243 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 351.399 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.31 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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