4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride

C21H32Cl2N2O — CID 45263452

IUPAC4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride
SMILESCl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)coc2c1
InChIInChI=1S/C21H30N2O.2ClH/c1-4-11-22(12-5-1)13-6-14-23-15-9-18(10-16-23)20-17-24-21-8-3-2-7-19(20)21;;/h2-3,7-8,17-18H,1,4-6,9-16H2;2*1H
InChIKeyRTEHYRKTDNRHNE-UHFFFAOYSA-N
MW399.41 g/mol
LogP5.33
Rot. Bonds5

About 4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride

4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride (PubChem CID 45263452) has the molecular formula C21H32Cl2N2O and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride.

Molecular Properties

Compound Name4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride
PubChem CID45263452
Molecular FormulaC21H32Cl2N2O
Molecular Weight399.41 g/mol
Exact Mass398.19
IUPAC Name4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride
SMILESCl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)coc2c1
InChIInChI=1S/C21H30N2O.2ClH/c1-4-11-22(12-5-1)13-6-14-23-15-9-18(10-16-23)20-17-24-21-8-3-2-7-19(20)21;;/h2-3,7-8,17-18H,1,4-6,9-16H2;2*1H
InChIKeyRTEHYRKTDNRHNE-UHFFFAOYSA-N
XLogP5.33
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.41
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride?
The IUPAC name of 4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride (CID 45263452) is 4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride.
What is the SMILES notation for 4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride?
The canonical SMILES for 4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride is Cl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)coc2c1.
What is the InChIKey of 4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride?
The InChIKey is RTEHYRKTDNRHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O.2ClH/c1-4-11-22(12-5-1)13-6-14-23-15-9-18(10-16-23)20-17-24-21-8-3-2-7-19(20)21;;/h2-3,7-8,17-18H,1,4-6,9-16H2;2*1H.
What are the key properties of 4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride?
4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride has a molecular weight of 399.41 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-3-yl)-1-(3-piperidin-1-ylpropyl)piperidine;dihydrochloride is sourced from PubChem (CID 45263452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).