1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine

C37H48N4 — CID 19106706

IUPAC1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine
SMILESCc1ccc(-c2nc(CN3CCN(C(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)CC3)c(C)[nH]2)cc1
InChIInChI=1S/C37H48N4/c1-26-9-11-30(12-10-26)35-38-27(2)33(39-35)25-40-21-23-41(24-22-40)34(28-13-17-31(18-14-28)36(3,4)5)29-15-19-32(20-16-29)37(6,7)8/h9-20,34H,21-25H2,1-8H3,(H,38,39)
InChIKeyJSLXYUMCNGRBGD-UHFFFAOYSA-N
MW548.82 g/mol
LogP8.20
Rot. Bonds6

About 1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine

1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine (PubChem CID 19106706) has the molecular formula C37H48N4 and a molecular weight of 548.82 g/mol. Its IUPAC name is 1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine
PubChem CID19106706
Molecular FormulaC37H48N4
Molecular Weight548.82 g/mol
Exact Mass548.39
IUPAC Name1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine
SMILESCc1ccc(-c2nc(CN3CCN(C(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)CC3)c(C)[nH]2)cc1
InChIInChI=1S/C37H48N4/c1-26-9-11-30(12-10-26)35-38-27(2)33(39-35)25-40-21-23-41(24-22-40)34(28-13-17-31(18-14-28)36(3,4)5)29-15-19-32(20-16-29)37(6,7)8/h9-20,34H,21-25H2,1-8H3,(H,38,39)
InChIKeyJSLXYUMCNGRBGD-UHFFFAOYSA-N
XLogP8.20
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.82
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine?
The IUPAC name of 1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine (CID 19106706) is 1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine.
What is the SMILES notation for 1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine?
The canonical SMILES for 1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine is Cc1ccc(-c2nc(CN3CCN(C(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)CC3)c(C)[nH]2)cc1.
What is the InChIKey of 1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine?
The InChIKey is JSLXYUMCNGRBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4/c1-26-9-11-30(12-10-26)35-38-27(2)33(39-35)25-40-21-23-41(24-22-40)34(28-13-17-31(18-14-28)36(3,4)5)29-15-19-32(20-16-29)37(6,7)8/h9-20,34H,21-25H2,1-8H3,(H,38,39).
What are the key properties of 1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine?
1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine has a molecular weight of 548.82 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine is sourced from PubChem (CID 19106706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).