Chemical ID: 3944932

COc1cccc(c1)NC(=O)N2CCCC2C(=O)NCc3ccc4c(c3)OCO4
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

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Descriptor Annotations

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