Chemical ID: 7301979

Cc1c(c([nH]c1C(=O)N2CCN(CC2)c3ccccc3)C)C(=O)OC
Chemical ID:
7301979
Name [?]:
methyl 2,4-dimethyl-5-(4-phenylpiperazin-1-yl)carbonyl-1H-pyrrole-3-carboxylate
SMILES [?]:
Cc1c(c([nH]c1C(=O)N2CCN(CC2)c3ccccc3)C)C(=O)OC
InChi [?]:
InChI=1/C19H23N3O3/c1-13-16(19(24)25-3)14(2)20-17(13)18(23)22-11-9-21(10-12-22)15-7-5-4-6-8-15/h4-8,20H,9-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,21,25,18,17,19,16,20,11,13,10,14,2,4,15,3,6,7,22,5,12,9,8,23,24/E:(5,6)(7,8)(9,10)(11,12)/rA:25nCCCCNCCONCCNCCCCCCCCCCOOC/rB:s1;s2;d3;s4;d2s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s4;s3;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H23N3O3
All Atoms:48
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.4548
Area:556.907
Solvation:-3.46791
Coulombic:-54.9251
Bond Count [?]
All:27
Single:20
Double:7
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:341.404
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.42
LogP (Chemaxon):1.95

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Descriptor Annotations

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