3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride

C37H51Cl3N4O — CID 67738572

IUPAC3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride
SMILESCc1[nH]c(-c2ccccc2)nc1C(O)C(C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)N1CCNCC1.Cl.Cl.Cl
InChIInChI=1S/C37H48N4O.3ClH/c1-25-32(40-35(39-25)28-11-9-8-10-12-28)34(42)33(41-23-21-38-22-24-41)31(26-13-17-29(18-14-26)36(2,3)4)27-15-19-30(20-16-27)37(5,6)7;;;/h8-20,31,33-34,38,42H,21-24H2,1-7H3,(H,39,40);3*1H
InChIKeyQDOZDSMJORVDAD-UHFFFAOYSA-N
MW674.20 g/mol
LogP8.38
Rot. Bonds7

About 3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride

3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride (PubChem CID 67738572) has the molecular formula C37H51Cl3N4O and a molecular weight of 674.20 g/mol. Its IUPAC name is 3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride.

Molecular Properties

Compound Name3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride
PubChem CID67738572
Molecular FormulaC37H51Cl3N4O
Molecular Weight674.20 g/mol
Exact Mass672.31
IUPAC Name3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride
SMILESCc1[nH]c(-c2ccccc2)nc1C(O)C(C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)N1CCNCC1.Cl.Cl.Cl
InChIInChI=1S/C37H48N4O.3ClH/c1-25-32(40-35(39-25)28-11-9-8-10-12-28)34(42)33(41-23-21-38-22-24-41)31(26-13-17-29(18-14-26)36(2,3)4)27-15-19-30(20-16-27)37(5,6)7;;;/h8-20,31,33-34,38,42H,21-24H2,1-7H3,(H,39,40);3*1H
InChIKeyQDOZDSMJORVDAD-UHFFFAOYSA-N
XLogP8.38
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.20
LogP ≤ 58.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride?
The IUPAC name of 3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride (CID 67738572) is 3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride.
What is the SMILES notation for 3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride?
The canonical SMILES for 3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride is Cc1[nH]c(-c2ccccc2)nc1C(O)C(C(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1)N1CCNCC1.Cl.Cl.Cl.
What is the InChIKey of 3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride?
The InChIKey is QDOZDSMJORVDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O.3ClH/c1-25-32(40-35(39-25)28-11-9-8-10-12-28)34(42)33(41-23-21-38-22-24-41)31(26-13-17-29(18-14-26)36(2,3)4)27-15-19-30(20-16-27)37(5,6)7;;;/h8-20,31,33-34,38,42H,21-24H2,1-7H3,(H,39,40);3*1H.
What are the key properties of 3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride?
3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride has a molecular weight of 674.20 g/mol, XLogP of 8.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-tert-butylphenyl)-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-2-piperazin-1-ylpropan-1-ol;trihydrochloride is sourced from PubChem (CID 67738572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).