2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole

C17H24FN3O — CID 155947479

IUPAC2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole
SMILESCCCCOC1CCN(c2nc3c(F)cccc3n2C)CC1
InChIInChI=1S/C17H24FN3O/c1-3-4-12-22-13-8-10-21(11-9-13)17-19-16-14(18)6-5-7-15(16)20(17)2/h5-7,13H,3-4,8-12H2,1-2H3
InChIKeySDTRBMZIYFHISN-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.50
Rot. Bonds5

About 2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole

2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole (PubChem CID 155947479) has the molecular formula C17H24FN3O and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole.

Molecular Properties

Compound Name2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole
PubChem CID155947479
Molecular FormulaC17H24FN3O
Molecular Weight305.40 g/mol
Exact Mass305.19
IUPAC Name2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole
SMILESCCCCOC1CCN(c2nc3c(F)cccc3n2C)CC1
InChIInChI=1S/C17H24FN3O/c1-3-4-12-22-13-8-10-21(11-9-13)17-19-16-14(18)6-5-7-15(16)20(17)2/h5-7,13H,3-4,8-12H2,1-2H3
InChIKeySDTRBMZIYFHISN-UHFFFAOYSA-N
XLogP3.50
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole?
The IUPAC name of 2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole (CID 155947479) is 2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole.
What is the SMILES notation for 2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole?
The canonical SMILES for 2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole is CCCCOC1CCN(c2nc3c(F)cccc3n2C)CC1.
What is the InChIKey of 2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole?
The InChIKey is SDTRBMZIYFHISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O/c1-3-4-12-22-13-8-10-21(11-9-13)17-19-16-14(18)6-5-7-15(16)20(17)2/h5-7,13H,3-4,8-12H2,1-2H3.
What are the key properties of 2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole?
2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole has a molecular weight of 305.40 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxypiperidin-1-yl)-4-fluoro-1-methylbenzimidazole is sourced from PubChem (CID 155947479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).