2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride

C28H34Cl3N3O2 — CID 69242772

IUPAC2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CN4CCCCC4)cc3[nH]2)o1.Cl.Cl
InChIInChI=1S/C28H32ClN3O2.2ClH/c1-19(2)18-33-26-10-7-22(29)15-21(26)16-23-8-11-27(34-23)28-30-24-9-6-20(14-25(24)31-28)17-32-12-4-3-5-13-32;;/h6-11,14-15,19H,3-5,12-13,16-18H2,1-2H3,(H,30,31);2*1H
InChIKeyBAFFBOSKHYPPHJ-UHFFFAOYSA-N
MW550.96 g/mol
LogP7.93
Rot. Bonds8

About 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride

2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride (PubChem CID 69242772) has the molecular formula C28H34Cl3N3O2 and a molecular weight of 550.96 g/mol. Its IUPAC name is 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride.

Molecular Properties

Compound Name2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
PubChem CID69242772
Molecular FormulaC28H34Cl3N3O2
Molecular Weight550.96 g/mol
Exact Mass549.17
IUPAC Name2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
SMILESCC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CN4CCCCC4)cc3[nH]2)o1.Cl.Cl
InChIInChI=1S/C28H32ClN3O2.2ClH/c1-19(2)18-33-26-10-7-22(29)15-21(26)16-23-8-11-27(34-23)28-30-24-9-6-20(14-25(24)31-28)17-32-12-4-3-5-13-32;;/h6-11,14-15,19H,3-5,12-13,16-18H2,1-2H3,(H,30,31);2*1H
InChIKeyBAFFBOSKHYPPHJ-UHFFFAOYSA-N
XLogP7.93
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.96
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride?
The IUPAC name of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride (CID 69242772) is 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride.
What is the SMILES notation for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride?
The canonical SMILES for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride is CC(C)COc1ccc(Cl)cc1Cc1ccc(-c2nc3ccc(CN4CCCCC4)cc3[nH]2)o1.Cl.Cl.
What is the InChIKey of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride?
The InChIKey is BAFFBOSKHYPPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O2.2ClH/c1-19(2)18-33-26-10-7-22(29)15-21(26)16-23-8-11-27(34-23)28-30-24-9-6-20(14-25(24)31-28)17-32-12-4-3-5-13-32;;/h6-11,14-15,19H,3-5,12-13,16-18H2,1-2H3,(H,30,31);2*1H.
What are the key properties of 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride?
2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride has a molecular weight of 550.96 g/mol, XLogP of 7.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]furan-2-yl]-6-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride is sourced from PubChem (CID 69242772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).