tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide

C96H129Cl2N11O23 — CID 158322499

IUPACtert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide
SMILESC1CCOC1.CC(C)(C)N1CCN(c2ccc3oc(C(N)=O)cc3c2)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(=O)c1cc2cc(N)ccc2o1.CCOC(=O)c1cc2cc(N3CCN(C(C)(C)C)CC3)ccc2o1.CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1.ClCCCCCCl.NC(=O)c1cc2cc(N3CCNCC3)ccc2o1.O=C=O.O=C=O
InChIInChI=1S/C19H26N2O3.C17H23N3O2.C15H18N2O3.C13H15N3O2.C11H11NO3.C10H18O5.C5H10Cl2.C4H8O.2CO2/c1-5-23-18(22)17-13-14-12-15(6-7-16(14)24-17)20-8-10-21(11-9-20)19(2,3)4;1-17(2,3)20-8-6-19(7-9-20)13-4-5-14-12(10-13)11-15(22-14)16(18)21;1-2-19-15(18)14-10-11-9-12(3-4-13(11)20-14)17-7-5-16-6-8-17;14-13(17)12-8-9-7-10(1-2-11(9)18-12)16-5-3-15-4-6-16;1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;6-4-2-1-3-5-7;1-2-4-5-3-1;2*2-1-3/h6-7,12-13H,5,8-11H2,1-4H3;4-5,10-11H,6-9H2,1-3H3,(H2,18,21);3-4,9-10,16H,2,5-8H2,1H3;1-2,7-8,15H,3-6H2,(H2,14,17);3-6H,2,12H2,1H3;1-6H3;1-5H2;1-4H2;;
InChIKeyGPADHAXROGUEDT-UHFFFAOYSA-N
MW1876.05 g/mol
LogP16.27
Rot. Bonds16

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide (PubChem CID 158322499) has the molecular formula C96H129Cl2N11O23 and a molecular weight of 1876.05 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide
PubChem CID158322499
Molecular FormulaC96H129Cl2N11O23
Molecular Weight1876.05 g/mol
Exact Mass1873.86
IUPAC Nametert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide
SMILESC1CCOC1.CC(C)(C)N1CCN(c2ccc3oc(C(N)=O)cc3c2)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(=O)c1cc2cc(N)ccc2o1.CCOC(=O)c1cc2cc(N3CCN(C(C)(C)C)CC3)ccc2o1.CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1.ClCCCCCCl.NC(=O)c1cc2cc(N3CCNCC3)ccc2o1.O=C=O.O=C=O
InChIInChI=1S/C19H26N2O3.C17H23N3O2.C15H18N2O3.C13H15N3O2.C11H11NO3.C10H18O5.C5H10Cl2.C4H8O.2CO2/c1-5-23-18(22)17-13-14-12-15(6-7-16(14)24-17)20-8-10-21(11-9-20)19(2,3)4;1-17(2,3)20-8-6-19(7-9-20)13-4-5-14-12(10-13)11-15(22-14)16(18)21;1-2-19-15(18)14-10-11-9-12(3-4-13(11)20-14)17-7-5-16-6-8-17;14-13(17)12-8-9-7-10(1-2-11(9)18-12)16-5-3-15-4-6-16;1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;6-4-2-1-3-5-7;1-2-4-5-3-1;2*2-1-3/h6-7,12-13H,5,8-11H2,1-4H3;4-5,10-11H,6-9H2,1-3H3,(H2,18,21);3-4,9-10,16H,2,5-8H2,1H3;1-2,7-8,15H,3-6H2,(H2,14,17);3-6H,2,12H2,1H3;1-6H3;1-5H2;1-4H2;;
InChIKeyGPADHAXROGUEDT-UHFFFAOYSA-N
XLogP16.27
TPSA439.64 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.05
LogP ≤ 516.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide?
The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide (CID 158322499) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide.
What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide?
The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide is C1CCOC1.CC(C)(C)N1CCN(c2ccc3oc(C(N)=O)cc3c2)CC1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CCOC(=O)c1cc2cc(N)ccc2o1.CCOC(=O)c1cc2cc(N3CCN(C(C)(C)C)CC3)ccc2o1.CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1.ClCCCCCCl.NC(=O)c1cc2cc(N3CCNCC3)ccc2o1.O=C=O.O=C=O.
What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide?
The InChIKey is GPADHAXROGUEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.C17H23N3O2.C15H18N2O3.C13H15N3O2.C11H11NO3.C10H18O5.C5H10Cl2.C4H8O.2CO2/c1-5-23-18(22)17-13-14-12-15(6-7-16(14)24-17)20-8-10-21(11-9-20)19(2,3)4;1-17(2,3)20-8-6-19(7-9-20)13-4-5-14-12(10-13)11-15(22-14)16(18)21;1-2-19-15(18)14-10-11-9-12(3-4-13(11)20-14)17-7-5-16-6-8-17;14-13(17)12-8-9-7-10(1-2-11(9)18-12)16-5-3-15-4-6-16;1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;6-4-2-1-3-5-7;1-2-4-5-3-1;2*2-1-3/h6-7,12-13H,5,8-11H2,1-4H3;4-5,10-11H,6-9H2,1-3H3,(H2,18,21);3-4,9-10,16H,2,5-8H2,1H3;1-2,7-8,15H,3-6H2,(H2,14,17);3-6H,2,12H2,1H3;1-6H3;1-5H2;1-4H2;;.
What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide?
tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide has a molecular weight of 1876.05 g/mol, XLogP of 16.27, 16 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxamide;bis(carbon dioxide);1,5-dichloropentane;ethyl 5-amino-1-benzofuran-2-carboxylate;ethyl 5-(4-tert-butylpiperazin-1-yl)-1-benzofuran-2-carboxylate;ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate;oxolane;5-piperazin-1-yl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 158322499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).