1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride

C21H35Cl3N2O — CID 68853180

IUPAC1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride
SMILESCCC1CCC(O)(C(CN2CCN(C)CC2)c2cccc(Cl)c2)CC1.Cl.Cl
InChIInChI=1S/C21H33ClN2O.2ClH/c1-3-17-7-9-21(25,10-8-17)20(18-5-4-6-19(22)15-18)16-24-13-11-23(2)12-14-24;;/h4-6,15,17,20,25H,3,7-14,16H2,1-2H3;2*1H
InChIKeySLGFCTQKBCQBTF-UHFFFAOYSA-N
MW437.88 g/mol
LogP4.85
Rot. Bonds5

About 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride

1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride (PubChem CID 68853180) has the molecular formula C21H35Cl3N2O and a molecular weight of 437.88 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride
PubChem CID68853180
Molecular FormulaC21H35Cl3N2O
Molecular Weight437.88 g/mol
Exact Mass436.18
IUPAC Name1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride
SMILESCCC1CCC(O)(C(CN2CCN(C)CC2)c2cccc(Cl)c2)CC1.Cl.Cl
InChIInChI=1S/C21H33ClN2O.2ClH/c1-3-17-7-9-21(25,10-8-17)20(18-5-4-6-19(22)15-18)16-24-13-11-23(2)12-14-24;;/h4-6,15,17,20,25H,3,7-14,16H2,1-2H3;2*1H
InChIKeySLGFCTQKBCQBTF-UHFFFAOYSA-N
XLogP4.85
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
4-methyl-1-[1-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol
CID 143036918
1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 11383887
2-[1-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ol
CID 59701308
1-[1-(3-chlorophenyl)-2-morpholin-4-ylethyl]cyclohexan-1-ol
CID 11717448
1-[1-(3-chlorophenyl)-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethyl]cyclohexan-1-ol
CID 59701265
1-[(2S)-2-(3-chlorophenyl)-2-cyclopentylethyl]-4-methylpiperazine
CID 129382633
1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol
CID 11314118
1-[1-(3-chlorophenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethyl]cyclohexan-1-ol;dihydrochloride
CID 11443154
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
1-[1-(3-bromophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride
CID 68854149
4-[1-(3,4-dichlorophenyl)-2-piperazin-1-ylethyl]-1-methylpiperidin-4-ol;trihydrochloride
CID 68855601

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride?
The IUPAC name of 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride (CID 68853180) is 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride is CCC1CCC(O)(C(CN2CCN(C)CC2)c2cccc(Cl)c2)CC1.Cl.Cl.
What is the InChIKey of 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride?
The InChIKey is SLGFCTQKBCQBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2O.2ClH/c1-3-17-7-9-21(25,10-8-17)20(18-5-4-6-19(22)15-18)16-24-13-11-23(2)12-14-24;;/h4-6,15,17,20,25H,3,7-14,16H2,1-2H3;2*1H.
What are the key properties of 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride?
1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride has a molecular weight of 437.88 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68853180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).