6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole

C21H22ClN3O2 — CID 43817656

IUPAC6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole
SMILESClc1ccc2nc(C3CCN(CC4COc5ccccc5O4)CC3)[nH]c2c1
InChIInChI=1S/C21H22ClN3O2/c22-15-5-6-17-18(11-15)24-21(23-17)14-7-9-25(10-8-14)12-16-13-26-19-3-1-2-4-20(19)27-16/h1-6,11,14,16H,7-10,12-13H2,(H,23,24)
InChIKeyOXKSJVGFWJXBIK-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.24
Rot. Bonds3

About 6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole

6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole (PubChem CID 43817656) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole
PubChem CID43817656
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole
SMILESClc1ccc2nc(C3CCN(CC4COc5ccccc5O4)CC3)[nH]c2c1
InChIInChI=1S/C21H22ClN3O2/c22-15-5-6-17-18(11-15)24-21(23-17)14-7-9-25(10-8-14)12-16-13-26-19-3-1-2-4-20(19)27-16/h1-6,11,14,16H,7-10,12-13H2,(H,23,24)
InChIKeyOXKSJVGFWJXBIK-UHFFFAOYSA-N
XLogP4.24
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole (CID 43817656) is 6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole is Clc1ccc2nc(C3CCN(CC4COc5ccccc5O4)CC3)[nH]c2c1.
What is the InChIKey of 6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole?
The InChIKey is OXKSJVGFWJXBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-15-5-6-17-18(11-15)24-21(23-17)14-7-9-25(10-8-14)12-16-13-26-19-3-1-2-4-20(19)27-16/h1-6,11,14,16H,7-10,12-13H2,(H,23,24).
What are the key properties of 6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole?
6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole has a molecular weight of 383.88 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 43817656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).