Chemical ID: 3966812

COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
Chemical ID:
3966812
Name [?]:
methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
SMILES [?]:
COC(=O)N1CCN(C(C1)CN2CCCC2)C(=O)Cc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,21,22,13,16,6,7,25,19,11,10,20,9,23,24,17,3,27,26,12,5,8,18,4,2/E:(2,3)(6,7)/rA:27cCOCONCCNCCCNCCCCCOCCCCCCCClCl/rB:s1;s2;d3;s3;s5;s6;s7;s8;s5s9;s9;s11;s12;s13;s14;s12s15;s8;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H25Cl2N3O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:11.5314
Area:616.095
Solvation:-3.87099
Coulombic:-48.8407
Bond Count [?]
All:29
Single:24
Double:5
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:414.326
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.62
LogP (Chemaxon):2.45

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Descriptor Annotations

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