Chemical ID: 6603510

c1ccc(cc1)CCCNC(=O)COC(=O)c2ccc(cc2)NC(=O)CC#N
Chemical ID:
6603510
Name [?]:
3-phenylpropylcarbamoylmethyl 4-(2-cyanoacetyl)aminobenzoate
SMILES [?]:
c1ccc(cc1)CCCNC(=O)COC(=O)c2ccc(cc2)NC(=O)CC#N
InChi [?]:
InChI=1/C21H21N3O4/c22-13-12-19(25)24-18-10-8-17(9-11-18)21(27)28-15-20(26)23-14-4-7-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12,14-15H2,(H,23,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,6,8,3,5,7,18,22,19,21,26,27,9,13,4,17,20,24,11,15,28,10,23,25,12,16,14/E:(2,3)(5,6)(8,9)(10,11)/rA:28nCCCCCCCCCNCOCOCOCCCCCCNCOCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N3O4
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:10.6465
Area:665.129
Solvation:-5.98172
Coulombic:-62.7995
Bond Count [?]
All:29
Single:19
Double:9
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:379.409
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:2.93
LogP (Chemaxon):2.46

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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