1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine

C28H38N2O2 — CID 177108379

IUPAC1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine
SMILES[2H]C([2H])([2H])Oc1ccc(CN2CCN(C(C)(C)C)C(c3ccccc3C(C)C)C2)c2cc(C)oc12
InChIInChI=1S/C28H38N2O2/c1-19(2)22-10-8-9-11-23(22)25-18-29(14-15-30(25)28(4,5)6)17-21-12-13-26(31-7)27-24(21)16-20(3)32-27/h8-13,16,19,25H,14-15,17-18H2,1-7H3/i7D3
InChIKeyGNPPRVDALCVIRD-UKDQJQFQSA-N
MW437.64 g/mol
LogP6.53
Rot. Bonds6

About 1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine

1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine (PubChem CID 177108379) has the molecular formula C28H38N2O2 and a molecular weight of 437.64 g/mol. Its IUPAC name is 1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine
PubChem CID177108379
Molecular FormulaC28H38N2O2
Molecular Weight437.64 g/mol
Exact Mass437.31
IUPAC Name1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine
SMILES[2H]C([2H])([2H])Oc1ccc(CN2CCN(C(C)(C)C)C(c3ccccc3C(C)C)C2)c2cc(C)oc12
InChIInChI=1S/C28H38N2O2/c1-19(2)22-10-8-9-11-23(22)25-18-29(14-15-30(25)28(4,5)6)17-21-12-13-26(31-7)27-24(21)16-20(3)32-27/h8-13,16,19,25H,14-15,17-18H2,1-7H3/i7D3
InChIKeyGNPPRVDALCVIRD-UKDQJQFQSA-N
XLogP6.53
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.64
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine?
The IUPAC name of 1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine (CID 177108379) is 1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine.
What is the SMILES notation for 1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine?
The canonical SMILES for 1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine is [2H]C([2H])([2H])Oc1ccc(CN2CCN(C(C)(C)C)C(c3ccccc3C(C)C)C2)c2cc(C)oc12.
What is the InChIKey of 1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine?
The InChIKey is GNPPRVDALCVIRD-UKDQJQFQSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-19(2)22-10-8-9-11-23(22)25-18-29(14-15-30(25)28(4,5)6)17-21-12-13-26(31-7)27-24(21)16-20(3)32-27/h8-13,16,19,25H,14-15,17-18H2,1-7H3/i7D3.
What are the key properties of 1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine?
1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine has a molecular weight of 437.64 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[[2-methyl-7-(trideuteriomethoxy)-1-benzofuran-4-yl]methyl]-2-(2-propan-2-ylphenyl)piperazine is sourced from PubChem (CID 177108379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).