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Chemical ID: 6603510
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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