1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride

C23H39BrCl2N2O — CID 68854149

IUPAC1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride
SMILESCN1CCN(CC(c2cccc(Br)c2)C2(O)CC(C)(C)CC(C)(C)C2)CC1.Cl.Cl
InChIInChI=1S/C23H37BrN2O.2ClH/c1-21(2)15-22(3,4)17-23(27,16-21)20(18-7-6-8-19(24)13-18)14-26-11-9-25(5)10-12-26;;/h6-8,13,20,27H,9-12,14-17H2,1-5H3;2*1H
InChIKeyICBWJJOPGCXDJU-UHFFFAOYSA-N
MW510.39 g/mol
LogP5.59
Rot. Bonds4

About 1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride

1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride (PubChem CID 68854149) has the molecular formula C23H39BrCl2N2O and a molecular weight of 510.39 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride
PubChem CID68854149
Molecular FormulaC23H39BrCl2N2O
Molecular Weight510.39 g/mol
Exact Mass508.16
IUPAC Name1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride
SMILESCN1CCN(CC(c2cccc(Br)c2)C2(O)CC(C)(C)CC(C)(C)C2)CC1.Cl.Cl
InChIInChI=1S/C23H37BrN2O.2ClH/c1-21(2)15-22(3,4)17-23(27,16-21)20(18-7-6-8-19(24)13-18)14-26-11-9-25(5)10-12-26;;/h6-8,13,20,27H,9-12,14-17H2,1-5H3;2*1H
InChIKeyICBWJJOPGCXDJU-UHFFFAOYSA-N
XLogP5.59
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.39
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-bromophenyl)-2-piperazin-1-ylethyl]-1-methylpiperidin-4-ol;dihydrochloride
CID 68855594
4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
CID 91396303
4-[1-(3-bromophenyl)-2-piperazin-1-ylethyl]oxan-4-ol
CID 11199492
4-methyl-1-[1-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 143036918
1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride
CID 68853180
2-(aziridin-1-yl)-1-(3-bromophenyl)ethanol
CID 82130110
1-(3-bromophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-ol
CID 55099473
1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 110885594
(1R)-1-(3-bromophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
CID 95344285
1-methyl-4-(1-naphthalen-2-yl-2-piperazin-1-ylethyl)piperidin-4-ol;dihydrochloride
CID 68852175
5-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4,4a,6,7,8,9,9a-decahydrobenzo[7]annulen-5-ol
CID 143036814
(3R)-1-[1-[3-(1,1-difluoroethoxy)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3-methylcyclopentan-1-ol
CID 143037709

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride (CID 68854149) is 1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride is CN1CCN(CC(c2cccc(Br)c2)C2(O)CC(C)(C)CC(C)(C)C2)CC1.Cl.Cl.
What is the InChIKey of 1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride?
The InChIKey is ICBWJJOPGCXDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BrN2O.2ClH/c1-21(2)15-22(3,4)17-23(27,16-21)20(18-7-6-8-19(24)13-18)14-26-11-9-25(5)10-12-26;;/h6-8,13,20,27H,9-12,14-17H2,1-5H3;2*1H.
What are the key properties of 1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride?
1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride has a molecular weight of 510.39 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68854149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).