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

C21H22ClN3O2 — CID 110168140

IUPAC5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole
SMILESClc1ccc2c(c1)ncn2C1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C21H22ClN3O2/c22-15-5-6-19-18(11-15)23-14-25(19)16-7-9-24(10-8-16)12-17-13-26-20-3-1-2-4-21(20)27-17/h1-6,11,14,16-17H,7-10,12-13H2
InChIKeyPYLOUSVHXMNFCN-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.17
Rot. Bonds3

About 5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole

5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole (PubChem CID 110168140) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole
PubChem CID110168140
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole
SMILESClc1ccc2c(c1)ncn2C1CCN(CC2COc3ccccc3O2)CC1
InChIInChI=1S/C21H22ClN3O2/c22-15-5-6-19-18(11-15)23-14-25(19)16-7-9-24(10-8-16)12-17-13-26-20-3-1-2-4-21(20)27-17/h1-6,11,14,16-17H,7-10,12-13H2
InChIKeyPYLOUSVHXMNFCN-UHFFFAOYSA-N
XLogP4.17
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole?
The IUPAC name of 5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole (CID 110168140) is 5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole.
What is the SMILES notation for 5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole?
The canonical SMILES for 5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole is Clc1ccc2c(c1)ncn2C1CCN(CC2COc3ccccc3O2)CC1.
What is the InChIKey of 5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole?
The InChIKey is PYLOUSVHXMNFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-15-5-6-19-18(11-15)23-14-25(19)16-7-9-24(10-8-16)12-17-13-26-20-3-1-2-4-21(20)27-17/h1-6,11,14,16-17H,7-10,12-13H2.
What are the key properties of 5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole?
5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole has a molecular weight of 383.88 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]benzimidazole is sourced from PubChem (CID 110168140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).