1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride

C22H35Cl3N2O — CID 68854445

IUPAC1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride
SMILESCl.Cl.OC1(C(CN2CCNCC2)c2cccc(Cl)c2)CCCC2CCCCC21
InChIInChI=1S/C22H33ClN2O.2ClH/c23-19-8-3-6-18(15-19)21(16-25-13-11-24-12-14-25)22(26)10-4-7-17-5-1-2-9-20(17)22;;/h3,6,8,15,17,20-21,24,26H,1-2,4-5,7,9-14,16H2;2*1H
InChIKeyKBBBLIXJWWMMCO-UHFFFAOYSA-N
MW449.89 g/mol
LogP4.89
Rot. Bonds4

About 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride

1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride (PubChem CID 68854445) has the molecular formula C22H35Cl3N2O and a molecular weight of 449.89 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride
PubChem CID68854445
Molecular FormulaC22H35Cl3N2O
Molecular Weight449.89 g/mol
Exact Mass448.18
IUPAC Name1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride
SMILESCl.Cl.OC1(C(CN2CCNCC2)c2cccc(Cl)c2)CCCC2CCCCC21
InChIInChI=1S/C22H33ClN2O.2ClH/c23-19-8-3-6-18(15-19)21(16-25-13-11-24-12-14-25)22(26)10-4-7-17-5-1-2-9-20(17)22;;/h3,6,8,15,17,20-21,24,26H,1-2,4-5,7,9-14,16H2;2*1H
InChIKeyKBBBLIXJWWMMCO-UHFFFAOYSA-N
XLogP4.89
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride with MolForge

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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
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-(3,4-dichlorophenyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 16660339
1-[1-[2-(3-chlorophenyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol;dihydrochloride
CID 68855319
2-(3-chlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 82511750
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-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-ethylcyclohexan-1-ol;dihydrochloride
CID 68853180
chloro hypochlorite;1-[1-[3-(3,4-dichlorophenyl)phenyl]-2-piperazin-1-ylethyl]cyclobutan-1-ol
CID 159444729
4-[1-(3-bromophenyl)-2-piperazin-1-ylethyl]-1-methylpiperidin-4-ol;dihydrochloride
CID 68855594
1-[1-(3-chlorophenyl)-2-[(3S,5S)-3,5-dimethylpiperazin-1-yl]ethyl]cyclohexan-1-ol
CID 11314118

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride?
The IUPAC name of 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride (CID 68854445) is 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride?
The canonical SMILES for 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride is Cl.Cl.OC1(C(CN2CCNCC2)c2cccc(Cl)c2)CCCC2CCCCC21.
What is the InChIKey of 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride?
The InChIKey is KBBBLIXJWWMMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O.2ClH/c23-19-8-3-6-18(15-19)21(16-25-13-11-24-12-14-25)22(26)10-4-7-17-5-1-2-9-20(17)22;;/h3,6,8,15,17,20-21,24,26H,1-2,4-5,7,9-14,16H2;2*1H.
What are the key properties of 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride?
1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride has a molecular weight of 449.89 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-2-piperazin-1-ylethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-ol;dihydrochloride is sourced from PubChem (CID 68854445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).