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

C31H37Cl3N4 — CID 22412271

IUPAC1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride
SMILESCC(c1[nH]c(C2CC2)nc1-c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C31H34N4.3ClH/c1-23(28-29(24-11-5-2-6-12-24)33-31(32-28)27-17-18-27)34-19-21-35(22-20-34)30(25-13-7-3-8-14-25)26-15-9-4-10-16-26;;;/h2-16,23,27,30H,17-22H2,1H3,(H,32,33);3*1H
InChIKeyQADLFJVSIUWYKQ-UHFFFAOYSA-N
MW572.02 g/mol
LogP7.69
Rot. Bonds7

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

1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride (PubChem CID 22412271) has the molecular formula C31H37Cl3N4 and a molecular weight of 572.02 g/mol. Its IUPAC name is 1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride.

Molecular Properties

Compound Name1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride
PubChem CID22412271
Molecular FormulaC31H37Cl3N4
Molecular Weight572.02 g/mol
Exact Mass570.21
IUPAC Name1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride
SMILESCC(c1[nH]c(C2CC2)nc1-c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C31H34N4.3ClH/c1-23(28-29(24-11-5-2-6-12-24)33-31(32-28)27-17-18-27)34-19-21-35(22-20-34)30(25-13-7-3-8-14-25)26-15-9-4-10-16-26;;;/h2-16,23,27,30H,17-22H2,1H3,(H,32,33);3*1H
InChIKeyQADLFJVSIUWYKQ-UHFFFAOYSA-N
XLogP7.69
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.02
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-propan-2-ylpiperazine;2-methylpropane
CID 164924895
1-benzhydryl-4-[1-[2-(4-tert-butylphenyl)-5-methyl-1H-imidazol-4-yl]ethyl]piperazine
CID 22412025
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
4-(4,5-diphenyl-1H-imidazol-2-yl)piperidine
CID 177339626
1-(4-benzhydrylpiperazin-1-yl)ethanamine
CID 68974612
1-benzhydryl-4-[1-(2-ethyl-5-methyl-1H-imidazol-4-yl)-2-methylpropyl]piperazine;trihydrochloride
CID 22412372
2-[(1R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3H-quinazolin-4-one
CID 135954337
1-benzhydryl-4-methylpiperazine
CID 6726
5-[(1R)-1-(4-benzhydrylpiperazin-1-yl)ethyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 30741315
4-[2-(1-ethylpiperidin-4-yl)-4-phenyl-1H-imidazol-5-yl]pyridine
CID 70998364
5-[1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethyl]-3-cyclopropyl-1,2,4-oxadiazole
CID 60501468

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride?
The IUPAC name of 1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride (CID 22412271) is 1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride.
What is the SMILES notation for 1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride?
The canonical SMILES for 1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride is CC(c1[nH]c(C2CC2)nc1-c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride?
The InChIKey is QADLFJVSIUWYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4.3ClH/c1-23(28-29(24-11-5-2-6-12-24)33-31(32-28)27-17-18-27)34-19-21-35(22-20-34)30(25-13-7-3-8-14-25)26-15-9-4-10-16-26;;;/h2-16,23,27,30H,17-22H2,1H3,(H,32,33);3*1H.
What are the key properties of 1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride?
1-benzhydryl-4-[1-(2-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride has a molecular weight of 572.02 g/mol, XLogP of 7.69, 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-cyclopropyl-4-phenyl-1H-imidazol-5-yl)ethyl]piperazine;trihydrochloride is sourced from PubChem (CID 22412271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).