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Chemical ID: 6565310
Chemical ID:
6565310
Name [?]:
(3,5-dimethylphenyl)carbamoylmethyl 4-diethylaminobenzoate
SMILES [?]:
CCN(CC)c1ccc(cc1)C(=O)OCC(=O)Nc2cc(cc(c2)C)C
InChi [?]:
InChI=1/C21H26N2O3/c1-5-23(6-2)19-9-7-17(8-10-19)21(25)26-14-20(24)22-18-12-15(3)11-16(4)13-18/h7-13H,5-6,14H2,1-4H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,5,25,26,2,4,8,10,7,11,22,24,20,15,23,21,9,19,6,16,12,18,3,17,13,14/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(15,16)/rA:26nCCNCCCCCCCCCOOCCONCCCCCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8119 |
Area: | 615.137 |
Solvation: | -3.56656 |
Coulombic: | -47.4919 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 354.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.62 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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