1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride

C27H39Cl3N4 — CID 22412372

IUPAC1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride
SMILESCCc1nc(C(C(C)C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)[nH]1.Cl.Cl.Cl
InChIInChI=1S/C27H36N4.3ClH/c1-5-24-28-21(4)25(29-24)26(20(2)3)30-16-18-31(19-17-30)27(22-12-8-6-9-13-22)23-14-10-7-11-15-23;;;/h6-15,20,26-27H,5,16-19H2,1-4H3,(H,28,29);3*1H
InChIKeyDOKFRRODTASJQZ-UHFFFAOYSA-N
MW526.00 g/mol
LogP6.65
Rot. Bonds7

About 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride

1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride (PubChem CID 22412372) has the molecular formula C27H39Cl3N4 and a molecular weight of 526.00 g/mol. Its IUPAC name is 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride.

Molecular Properties

Compound Name1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride
PubChem CID22412372
Molecular FormulaC27H39Cl3N4
Molecular Weight526.00 g/mol
Exact Mass524.22
IUPAC Name1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride
SMILESCCc1nc(C(C(C)C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)[nH]1.Cl.Cl.Cl
InChIInChI=1S/C27H36N4.3ClH/c1-5-24-28-21(4)25(29-24)26(20(2)3)30-16-18-31(19-17-30)27(22-12-8-6-9-13-22)23-14-10-7-11-15-23;;;/h6-15,20,26-27H,5,16-19H2,1-4H3,(H,28,29);3*1H
InChIKeyDOKFRRODTASJQZ-UHFFFAOYSA-N
XLogP6.65
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride
CID 22412086
1-benzhydryl-4-[1-[2-(4-tert-butylphenyl)-5-methyl-1H-imidazol-4-yl]ethyl]piperazine
CID 22412025
1-benzhydryl-4-propan-2-ylpiperazine;2-methylpropane
CID 164924895
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
1-(4-benzhydrylpiperazin-1-yl)ethanamine
CID 68974612
1-benzhydryl-4-methylpiperazine
CID 6726
1-ethyl-2-methyl-4-propan-2-ylimidazole;2-ethyl-5-methyl-4-propan-2-yl-1H-imidazole
CID 161251698
1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride
CID 22412271
1-[(4-ethylphenyl)-phenylmethyl]piperazine
CID 3530514
2-ethyl-5-methyl-4-phenylsulfanyl-1H-imidazole
CID 45095311
1-benzhydryl-4-butylpiperazine
CID 13416419
4-benzhydryl-1-ethyl-1-propan-2-ylpiperazin-1-ium iodide
CID 3030230

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride?
The IUPAC name of 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride (CID 22412372) is 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride.
What is the SMILES notation for 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride?
The canonical SMILES for 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride is CCc1nc(C(C(C)C)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C)[nH]1.Cl.Cl.Cl.
What is the InChIKey of 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride?
The InChIKey is DOKFRRODTASJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4.3ClH/c1-5-24-28-21(4)25(29-24)26(20(2)3)30-16-18-31(19-17-30)27(22-12-8-6-9-13-22)23-14-10-7-11-15-23;;;/h6-15,20,26-27H,5,16-19H2,1-4H3,(H,28,29);3*1H.
What are the key properties of 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride?
1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride has a molecular weight of 526.00 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride is sourced from PubChem (CID 22412372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).