1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride

C30H43Cl3N4O — CID 67738795

IUPAC1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride
SMILESCCc1[nH]c(C2CCCCC2)nc1C(O)C(C(c1ccccc1)c1ccccc1)N1CCNCC1.Cl.Cl.Cl
InChIInChI=1S/C30H40N4O.3ClH/c1-2-25-27(33-30(32-25)24-16-10-5-11-17-24)29(35)28(34-20-18-31-19-21-34)26(22-12-6-3-7-13-22)23-14-8-4-9-15-23;;;/h3-4,6-9,12-15,24,26,28-29,31,35H,2,5,10-11,16-21H2,1H3,(H,32,33);3*1H
InChIKeyOUCYZWJWDXXWJL-UHFFFAOYSA-N
MW582.06 g/mol
LogP6.42
Rot. Bonds8

About 1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride

1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride (PubChem CID 67738795) has the molecular formula C30H43Cl3N4O and a molecular weight of 582.06 g/mol. Its IUPAC name is 1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride.

Molecular Properties

Compound Name1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride
PubChem CID67738795
Molecular FormulaC30H43Cl3N4O
Molecular Weight582.06 g/mol
Exact Mass580.25
IUPAC Name1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride
SMILESCCc1[nH]c(C2CCCCC2)nc1C(O)C(C(c1ccccc1)c1ccccc1)N1CCNCC1.Cl.Cl.Cl
InChIInChI=1S/C30H40N4O.3ClH/c1-2-25-27(33-30(32-25)24-16-10-5-11-17-24)29(35)28(34-20-18-31-19-21-34)26(22-12-6-3-7-13-22)23-14-8-4-9-15-23;;;/h3-4,6-9,12-15,24,26,28-29,31,35H,2,5,10-11,16-21H2,1H3,(H,32,33);3*1H
InChIKeyOUCYZWJWDXXWJL-UHFFFAOYSA-N
XLogP6.42
TPSA64.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride?
The IUPAC name of 1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride (CID 67738795) is 1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride.
What is the SMILES notation for 1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride?
The canonical SMILES for 1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride is CCc1[nH]c(C2CCCCC2)nc1C(O)C(C(c1ccccc1)c1ccccc1)N1CCNCC1.Cl.Cl.Cl.
What is the InChIKey of 1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride?
The InChIKey is OUCYZWJWDXXWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O.3ClH/c1-2-25-27(33-30(32-25)24-16-10-5-11-17-24)29(35)28(34-20-18-31-19-21-34)26(22-12-6-3-7-13-22)23-14-8-4-9-15-23;;;/h3-4,6-9,12-15,24,26,28-29,31,35H,2,5,10-11,16-21H2,1H3,(H,32,33);3*1H.
What are the key properties of 1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride?
1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride has a molecular weight of 582.06 g/mol, XLogP of 6.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-5-ethyl-1H-imidazol-4-yl)-3,3-diphenyl-2-piperazin-1-ylpropan-1-ol;trihydrochloride is sourced from PubChem (CID 67738795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).