tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane

C49H72BBrN6O6 — CID 161003153

IUPACtert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane
SMILESC.Cc1cc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)cc(C)n1.Cc1cc(B(O)O)cc(C)n1.Cc1cc(Br)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33N3O2.C17H25BrN2O2.C7H10BNO2.CH4/c1-17-13-20(22-14-18(2)25-19(3)15-22)7-8-21(17)16-26-9-11-27(12-10-26)23(28)29-24(4,5)6;1-13-11-15(18)6-5-14(13)12-19-7-9-20(10-8-19)16(21)22-17(2,3)4;1-5-3-7(8(10)11)4-6(2)9-5;/h7-8,13-15H,9-12,16H2,1-6H3;5-6,11H,7-10,12H2,1-4H3;3-4,10-11H,1-2H3;1H4
InChIKeyTWDOPAYJRJPIDC-UHFFFAOYSA-N
MW931.87 g/mol
LogP8.55
Rot. Bonds6

About tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane

tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane (PubChem CID 161003153) has the molecular formula C49H72BBrN6O6 and a molecular weight of 931.87 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane
PubChem CID161003153
Molecular FormulaC49H72BBrN6O6
Molecular Weight931.87 g/mol
Exact Mass930.48
IUPAC Nametert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane
SMILESC.Cc1cc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)cc(C)n1.Cc1cc(B(O)O)cc(C)n1.Cc1cc(Br)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H33N3O2.C17H25BrN2O2.C7H10BNO2.CH4/c1-17-13-20(22-14-18(2)25-19(3)15-22)7-8-21(17)16-26-9-11-27(12-10-26)23(28)29-24(4,5)6;1-13-11-15(18)6-5-14(13)12-19-7-9-20(10-8-19)16(21)22-17(2,3)4;1-5-3-7(8(10)11)4-6(2)9-5;/h7-8,13-15H,9-12,16H2,1-6H3;5-6,11H,7-10,12H2,1-4H3;3-4,10-11H,1-2H3;1H4
InChIKeyTWDOPAYJRJPIDC-UHFFFAOYSA-N
XLogP8.55
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.87
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid;methane
CID 157214195
Tert-butyl 4-[(5-bromo-2-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[5-(3-fluorophenyl)-2-pyridinyl]methyl]piperazine-1-carboxylate;(3-fluorophenyl)boronic acid
CID 157305859
Tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;(2-methyl-4-pyridinyl)boronic acid
CID 157612364
4-Bromo-1,2-dimethylbenzene;2-bromo-6-methylpyridine;bis(carbon dioxide);2-(4-ethyl-3-methylphenyl)-6-methylpyridine;2-(4-ethyl-3-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157631116
Tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-methyl-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;(2-methyl-4-pyridinyl)boronic acid
CID 157742798
Tert-butyl 4-[(4-bromo-2-fluorophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;methane;(2-methyl-4-pyridinyl)boronic acid
CID 158554007
Tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;(2-methylphenyl)boronic acid
CID 160094910
Tert-butyl 4-(6-bromo-2-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazine-1-carboxylate;(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)boronic acid
CID 160286005
2-Bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;methane
CID 160732810
Tert-butyl 4-[(6-bromo-2-methyl-3-pyridinyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[6-(2-methylphenyl)-3-pyridinyl]methyl]piperazine-1-carboxylate;methane;(2-methylphenyl)boronic acid
CID 161056006
Tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid
CID 161707146
2-Bromo-6-methylpyridine;tert-butyl 4-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate
CID 161716655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane?
The IUPAC name of tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane (CID 161003153) is tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane.
What is the SMILES notation for tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane?
The canonical SMILES for tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane is C.Cc1cc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)cc(C)n1.Cc1cc(B(O)O)cc(C)n1.Cc1cc(Br)ccc1CN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane?
The InChIKey is TWDOPAYJRJPIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.C17H25BrN2O2.C7H10BNO2.CH4/c1-17-13-20(22-14-18(2)25-19(3)15-22)7-8-21(17)16-26-9-11-27(12-10-26)23(28)29-24(4,5)6;1-13-11-15(18)6-5-14(13)12-19-7-9-20(10-8-19)16(21)22-17(2,3)4;1-5-3-7(8(10)11)4-6(2)9-5;/h7-8,13-15H,9-12,16H2,1-6H3;5-6,11H,7-10,12H2,1-4H3;3-4,10-11H,1-2H3;1H4.
What are the key properties of tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane?
tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane has a molecular weight of 931.87 g/mol, XLogP of 8.55, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromo-2-methylphenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-methylphenyl]methyl]piperazine-1-carboxylate;(2,6-dimethyl-4-pyridinyl)boronic acid;methane is sourced from PubChem (CID 161003153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).