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Chemical ID: 3944932
Chemical ID:
3944932
Name [?]:
N'-(benzo[1,3]dioxol-5-ylmethyl)-N-(3-methoxyphenyl)-pyrrolidine-1,2-dicarboxamide
SMILES [?]:
COc1cccc(c1)NC(=O)N2CCCC2C(=O)NCc3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C21H23N3O5/c1-27-16-5-2-4-15(11-16)23-21(26)24-9-3-6-17(24)20(25)22-12-14-7-8-18-19(10-14)29-13-28-18/h2,4-5,7-8,10-11,17H,3,6,9,12-13H2,1H3,(H,22,25)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,5,14,6,4,15,22,23,13,26,8,20,28,21,7,3,16,24,25,17,10,19,9,12,18,11,2,29,27/rA:29cCOCCCCCCNCONCCCCCONCCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s25;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O5 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.23951 |
Area: | 624.493 |
Solvation: | -6.37281 |
Coulombic: | -74.1994 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 397.425 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.22 |
LogP (Chemaxon): | 2.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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