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Chemical ID: 5053530
Chemical ID:
5053530
Name [?]:
ethyl 4-[3-(4-ethoxycarbonylphenyl)aminopropylamino]benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)NCCCNc2ccc(cc2)C(=O)OCC
InChi [?]:
InChI=1/C21H26N2O4/c1-3-26-20(24)16-6-10-18(11-7-16)22-14-5-15-23-19-12-8-17(9-13-19)21(25)27-4-2/h6-13,22-23H,3-5,14-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,26,14,7,11,19,21,8,10,18,22,13,15,6,20,9,17,4,23,12,16,5,24,3,25/E:(1,2)(3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)/rA:27nCCOCOCCCCCCNCCCNCCCCCCCOOCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;d23;s23;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.357 |
Area: | 666.635 |
Solvation: | -3.30892 |
Coulombic: | -64.3179 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 370.442 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.2 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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