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Chemical ID: 3944930
Chemical ID:
3944930
Name [?]:
N-(3-methoxyphenyl)-N'-phenethyl-pyrrolidine-1,2-dicarboxamide
SMILES [?]:
COc1cccc(c1)NC(=O)N2CCCC2C(=O)NCCc3ccccc3
InChi [?]:
InChI=1/C21H25N3O3/c1-27-18-10-5-9-17(15-18)23-21(26)24-14-6-11-19(24)20(25)22-13-12-16-7-3-2-4-8-16/h2-5,7-10,15,19H,6,11-14H2,1H3,(H,22,25)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,25,24,26,5,14,23,27,6,4,15,21,20,13,8,22,7,3,16,17,10,19,9,12,18,11,2/E:(3,4)(7,8)/rA:27cCOCCCCCCNCONCCCCCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3037 |
Area: | 612.831 |
Solvation: | -5.0171 |
Coulombic: | -59.2875 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 367.442 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.62 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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