tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole

C41H64Br2N6O6Si — CID 158984307

IUPACtert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2O)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2O[Si](C)(C)C(C)(C)C)CC1.c1c[nH]cn1
InChIInChI=1S/C22H37BrN2O3Si.C16H23BrN2O3.C3H4N2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)16-17-9-10-18(23)15-19(17)28-29(7,8)22(4,5)6;1-16(2,3)22-15(21)19-8-6-18(7-9-19)11-12-4-5-13(17)10-14(12)20;1-2-5-3-4-1/h9-10,15H,11-14,16H2,1-8H3;4-5,10,20H,6-9,11H2,1-3H3;1-3H,(H,4,5)
InChIKeyJPJOAXFMVRTDFP-UHFFFAOYSA-N
MW924.89 g/mol
LogP9.50
Rot. Bonds6

About tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole

tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole (PubChem CID 158984307) has the molecular formula C41H64Br2N6O6Si and a molecular weight of 924.89 g/mol. Its IUPAC name is tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole.

Molecular Properties

Compound Nametert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole
PubChem CID158984307
Molecular FormulaC41H64Br2N6O6Si
Molecular Weight924.89 g/mol
Exact Mass922.30
IUPAC Nametert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2O)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2O[Si](C)(C)C(C)(C)C)CC1.c1c[nH]cn1
InChIInChI=1S/C22H37BrN2O3Si.C16H23BrN2O3.C3H4N2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)16-17-9-10-18(23)15-19(17)28-29(7,8)22(4,5)6;1-16(2,3)22-15(21)19-8-6-18(7-9-19)11-12-4-5-13(17)10-14(12)20;1-2-5-3-4-1/h9-10,15H,11-14,16H2,1-8H3;4-5,10,20H,6-9,11H2,1-3H3;1-3H,(H,4,5)
InChIKeyJPJOAXFMVRTDFP-UHFFFAOYSA-N
XLogP9.50
TPSA123.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.89
LogP ≤ 59.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole?
The IUPAC name of tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole (CID 158984307) is tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole.
What is the SMILES notation for tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole?
The canonical SMILES for tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole is CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2O)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc(Br)cc2O[Si](C)(C)C(C)(C)C)CC1.c1c[nH]cn1.
What is the InChIKey of tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole?
The InChIKey is JPJOAXFMVRTDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BrN2O3Si.C16H23BrN2O3.C3H4N2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)16-17-9-10-18(23)15-19(17)28-29(7,8)22(4,5)6;1-16(2,3)22-15(21)19-8-6-18(7-9-19)11-12-4-5-13(17)10-14(12)20;1-2-5-3-4-1/h9-10,15H,11-14,16H2,1-8H3;4-5,10,20H,6-9,11H2,1-3H3;1-3H,(H,4,5).
What are the key properties of tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole?
tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole has a molecular weight of 924.89 g/mol, XLogP of 9.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-bromo-2-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(4-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;1H-imidazole is sourced from PubChem (CID 158984307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).