1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine

C29H32N4 — CID 10049076

IUPAC1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine
SMILES[2H]c1cc(C)cc([2H])c1-c1nc(CN2CCN(C(c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])CC2)c(C)[nH]1
InChIInChI=1S/C29H32N4/c1-22-13-15-26(16-14-22)29-30-23(2)27(31-29)21-32-17-19-33(20-18-32)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28H,17-21H2,1-2H3,(H,30,31)/i3D,5D,6D,9D,10D,15D,16D
InChIKeyHTDFEXRUDGWNHA-TXIMJBTBSA-N
MW443.65 g/mol
LogP5.60
Rot. Bonds6

About 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine

1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine (PubChem CID 10049076) has the molecular formula C29H32N4 and a molecular weight of 443.65 g/mol. Its IUPAC name is 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine.

Molecular Properties

Compound Name1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine
PubChem CID10049076
Molecular FormulaC29H32N4
Molecular Weight443.65 g/mol
Exact Mass443.31
IUPAC Name1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine
SMILES[2H]c1cc(C)cc([2H])c1-c1nc(CN2CCN(C(c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])CC2)c(C)[nH]1
InChIInChI=1S/C29H32N4/c1-22-13-15-26(16-14-22)29-30-23(2)27(31-29)21-32-17-19-33(20-18-32)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28H,17-21H2,1-2H3,(H,30,31)/i3D,5D,6D,9D,10D,15D,16D
InChIKeyHTDFEXRUDGWNHA-TXIMJBTBSA-N
XLogP5.60
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.65
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine with MolForge

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Related Compounds

1-[bis(4-tert-butylphenyl)methyl]-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine
CID 19106706
1-benzyl-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine
CID 19106707
1-benzhydryl-4-[[2-(4-methylphenyl)-1H-imidazol-5-yl]methyl]piperazine
CID 19106667
1-[(4-chlorophenyl)-phenylmethyl]-4-[(4-methylphenyl)methyl]piperazine;dihydrochloride
CID 171382098
1-benzhydryl-4-[[5-methyl-1-(4-methylphenyl)imidazol-4-yl]methyl]piperazine;hydrochloride
CID 67849511
1-(1H-imidazol-5-ylmethyl)-4-[(4-methylphenyl)-phenylmethyl]piperazine
CID 142143968
2-[2-[4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)methyl]piperazin-1-yl]ethoxy]ethanol
CID 30704354
1-benzhydryl-4-[1-[2-(4-tert-butylphenyl)-5-methyl-1H-imidazol-4-yl]ethyl]piperazine
CID 22412025
1-[(4-chlorophenyl)-phenylmethyl]-4-[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazine
CID 169439568
1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride
CID 22412086
1-benzhydryl-4-(1H-pyrazol-5-ylmethyl)piperazine
CID 166187046
1-benzhydryl-4-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 3950108

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine?
The IUPAC name of 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine (CID 10049076) is 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine.
What is the SMILES notation for 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine?
The canonical SMILES for 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine is [2H]c1cc(C)cc([2H])c1-c1nc(CN2CCN(C(c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])CC2)c(C)[nH]1.
What is the InChIKey of 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine?
The InChIKey is HTDFEXRUDGWNHA-TXIMJBTBSA-N. The full InChI is InChI=1S/C29H32N4/c1-22-13-15-26(16-14-22)29-30-23(2)27(31-29)21-32-17-19-33(20-18-32)28(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-16,28H,17-21H2,1-2H3,(H,30,31)/i3D,5D,6D,9D,10D,15D,16D.
What are the key properties of 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine?
1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine has a molecular weight of 443.65 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,6-dideuterio-4-methylphenyl)-5-methyl-1H-imidazol-4-yl]methyl]-4-[(2,3,4,5,6-pentadeuteriophenyl)-phenylmethyl]piperazine is sourced from PubChem (CID 10049076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).