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Chemical ID: 7301053
Chemical ID:
7301053
Name [?]:
cyclopentylcarbamoylmethyl 4-dimethylaminobenzoate
SMILES [?]:
CN(C)c1ccc(cc1)C(=O)OCC(=O)NC2CCCC2
InChi [?]:
InChI=1/C16H22N2O3/c1-18(2)14-9-7-12(8-10-14)16(20)21-11-15(19)17-13-5-3-4-6-13/h7-10,13H,3-6,11H2,1-2H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,3,19,20,18,21,6,8,5,9,13,7,17,4,14,10,16,2,15,11,12/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:21nCNCCCCCCCCOOCCONCCCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N2O3 |
All Atoms: | 43 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.76599 |
Area: | 521.714 |
Solvation: | -3.27686 |
Coulombic: | -47.6619 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 290.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.6 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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