2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine

C26H38BNO3 — CID 68906161

IUPAC2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine
SMILESCC1CCCC(C)N1CCCOc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1
InChIInChI=1S/C26H38BNO3/c1-19-9-7-10-20(2)28(19)15-8-16-29-24-14-12-21-17-23(13-11-22(21)18-24)27-30-25(3,4)26(5,6)31-27/h11-14,17-20H,7-10,15-16H2,1-6H3
InChIKeyXJLUCIWJMUSKAQ-UHFFFAOYSA-N
MW423.41 g/mol
LogP5.17
Rot. Bonds6

About 2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine

2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine (PubChem CID 68906161) has the molecular formula C26H38BNO3 and a molecular weight of 423.41 g/mol. Its IUPAC name is 2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine.

Molecular Properties

Compound Name2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine
PubChem CID68906161
Molecular FormulaC26H38BNO3
Molecular Weight423.41 g/mol
Exact Mass423.29
IUPAC Name2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine
SMILESCC1CCCC(C)N1CCCOc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1
InChIInChI=1S/C26H38BNO3/c1-19-9-7-10-20(2)28(19)15-8-16-29-24-14-12-21-17-23(13-11-22(21)18-24)27-30-25(3,4)26(5,6)31-27/h11-14,17-20H,7-10,15-16H2,1-6H3
InChIKeyXJLUCIWJMUSKAQ-UHFFFAOYSA-N
XLogP5.17
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.41
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine?
The IUPAC name of 2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine (CID 68906161) is 2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine.
What is the SMILES notation for 2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine?
The canonical SMILES for 2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine is CC1CCCC(C)N1CCCOc1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2c1.
What is the InChIKey of 2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine?
The InChIKey is XJLUCIWJMUSKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BNO3/c1-19-9-7-10-20(2)28(19)15-8-16-29-24-14-12-21-17-23(13-11-22(21)18-24)27-30-25(3,4)26(5,6)31-27/h11-14,17-20H,7-10,15-16H2,1-6H3.
What are the key properties of 2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine?
2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine has a molecular weight of 423.41 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1-[3-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxypropyl]piperidine is sourced from PubChem (CID 68906161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).