2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride

C20H37Cl2N3O — CID 119887478

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCC1CCC(N2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)CC1.Cl.Cl
InChIInChI=1S/C20H35N3O.2ClH/c1-15-2-6-19(7-3-15)22-8-10-23(11-9-22)20(24)14-16-12-17-4-5-18(13-16)21-17;;/h15-19,21H,2-14H2,1H3;2*1H
InChIKeyNZALCROVUGTQOP-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.47
Rot. Bonds3

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 119887478) has the molecular formula C20H37Cl2N3O and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID119887478
Molecular FormulaC20H37Cl2N3O
Molecular Weight406.44 g/mol
Exact Mass405.23
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCC1CCC(N2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)CC1.Cl.Cl
InChIInChI=1S/C20H35N3O.2ClH/c1-15-2-6-19(7-3-15)22-8-10-23(11-9-22)20(24)14-16-12-17-4-5-18(13-16)21-17;;/h15-19,21H,2-14H2,1H3;2*1H
InChIKeyNZALCROVUGTQOP-UHFFFAOYSA-N
XLogP3.47
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride (CID 119887478) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride is CC1CCC(N2CCN(C(=O)CC3CC4CCC(C3)N4)CC2)CC1.Cl.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is NZALCROVUGTQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O.2ClH/c1-15-2-6-19(7-3-15)22-8-10-23(11-9-22)20(24)14-16-12-17-4-5-18(13-16)21-17;;/h15-19,21H,2-14H2,1H3;2*1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 406.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(4-methylcyclohexyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 119887478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).