1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride

C29H33Cl5N4 — CID 22412086

IUPAC1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride
SMILESCc1[nH]c(-c2ccccc2)nc1C(C)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C29H30Cl2N4.3ClH/c1-20-27(33-29(32-20)24-6-4-3-5-7-24)21(2)34-16-18-35(19-17-34)28(22-8-12-25(30)13-9-22)23-10-14-26(31)15-11-23;;;/h3-15,21,28H,16-19H2,1-2H3,(H,32,33);3*1H
InChIKeyYEHYUGVKXZXGPL-UHFFFAOYSA-N
MW614.88 g/mol
LogP8.43
Rot. Bonds6

About 1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride

1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride (PubChem CID 22412086) has the molecular formula C29H33Cl5N4 and a molecular weight of 614.88 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride
PubChem CID22412086
Molecular FormulaC29H33Cl5N4
Molecular Weight614.88 g/mol
Exact Mass612.11
IUPAC Name1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride
SMILESCc1[nH]c(-c2ccccc2)nc1C(C)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C29H30Cl2N4.3ClH/c1-20-27(33-29(32-20)24-6-4-3-5-7-24)21(2)34-16-18-35(19-17-34)28(22-8-12-25(30)13-9-22)23-10-14-26(31)15-11-23;;;/h3-15,21,28H,16-19H2,1-2H3,(H,32,33);3*1H
InChIKeyYEHYUGVKXZXGPL-UHFFFAOYSA-N
XLogP8.43
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.88
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzhydryl-4-[1-[2-(4-tert-butylphenyl)-5-methyl-1H-imidazol-4-yl]ethyl]piperazine
CID 22412025
1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride
CID 173332407
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethanol
CID 15067837
1-[1-[2-(3-chlorophenyl)-5-methyl-1H-imidazol-4-yl]-2,2-diphenylethyl]piperazine
CID 67738754
1-[1,1-bis(4-chlorophenyl)-3-methyl-2-(5-methyl-2-phenyl-1H-imidazol-4-yl)butan-2-yl]piperazine
CID 67738652
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
2-[4-[bis(2-methoxyphenyl)methyl]piperazin-1-yl]-1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethanol
CID 19106646
1-[bis(4-chlorophenyl)methyl]-4-methylpiperazine;dihydrochloride
CID 3065514
2-(5-methyl-2-phenyl-1H-imidazol-4-yl)propanenitrile
CID 57149183
5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 92655636
1-(5-methyl-2-phenyl-1H-imidazol-4-yl)-4,4-diphenyl-2-piperazin-1-ylbutan-1-ol;trihydrochloride
CID 67738726

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride?
The IUPAC name of 1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride (CID 22412086) is 1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride?
The canonical SMILES for 1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride is Cc1[nH]c(-c2ccccc2)nc1C(C)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride?
The InChIKey is YEHYUGVKXZXGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4.3ClH/c1-20-27(33-29(32-20)24-6-4-3-5-7-24)21(2)34-16-18-35(19-17-34)28(22-8-12-25(30)13-9-22)23-10-14-26(31)15-11-23;;;/h3-15,21,28H,16-19H2,1-2H3,(H,32,33);3*1H.
What are the key properties of 1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride?
1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride has a molecular weight of 614.88 g/mol, XLogP of 8.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride is sourced from PubChem (CID 22412086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).