4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C18H29BN2O3 — CID 76848344

IUPAC4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(OCC2CCNCC2)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H29BN2O3/c1-13-10-16(22-12-14-6-8-20-9-7-14)21-11-15(13)19-23-17(2,3)18(4,5)24-19/h10-11,14,20H,6-9,12H2,1-5H3
InChIKeyAPWYYKPLDSTAFZ-UHFFFAOYSA-N
MW332.25 g/mol
LogP2.07
Rot. Bonds4

About 4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 76848344) has the molecular formula C18H29BN2O3 and a molecular weight of 332.25 g/mol. Its IUPAC name is 4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID76848344
Molecular FormulaC18H29BN2O3
Molecular Weight332.25 g/mol
Exact Mass332.23
IUPAC Name4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cc(OCC2CCNCC2)ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H29BN2O3/c1-13-10-16(22-12-14-6-8-20-9-7-14)21-11-15(13)19-23-17(2,3)18(4,5)24-19/h10-11,14,20H,6-9,12H2,1-5H3
InChIKeyAPWYYKPLDSTAFZ-UHFFFAOYSA-N
XLogP2.07
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.25
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 76848344) is 4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cc(OCC2CCNCC2)ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is APWYYKPLDSTAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O3/c1-13-10-16(22-12-14-6-8-20-9-7-14)21-11-15(13)19-23-17(2,3)18(4,5)24-19/h10-11,14,20H,6-9,12H2,1-5H3.
What are the key properties of 4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 332.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(piperidin-4-ylmethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 76848344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).