Chemical ID: 5053530

CCOC(=O)c1ccc(cc1)NCCCNc2ccc(cc2)C(=O)OCC
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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