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Chemical ID: 3960543
Chemical ID:
3960543
Name [?]:
N'-(3,4-dimethoxyphenyl)-N-(o-tolyl)pyrrolidine-1,2-dicarboxamide
SMILES [?]:
Cc1ccccc1NC(=O)N2CCCC2C(=O)Nc3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C21H25N3O4/c1-14-7-4-5-8-16(14)23-21(26)24-12-6-9-17(24)20(25)22-15-10-11-18(27-2)19(13-15)28-3/h4-5,7-8,10-11,13,17H,6,9,12H2,1-3H3,(H,22,25)(H,23,26)
InChi Info:
AuxInfo=1/1/N:1,28,26,4,5,13,3,6,14,20,21,12,24,2,19,7,15,22,23,16,9,18,8,11,17,10,27,25/rA:28cCCCCCCCNCONCCCCCONCCCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s11s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N3O4 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.18325 |
Area: | 605.139 |
Solvation: | -6.94523 |
Coulombic: | -64.0933 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 383.441 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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