2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide

C18H21BN2O3 — CID 175776951

IUPAC2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide
SMILESCC1(C)OB(c2ccnc(-c3ccccc3C(N)=O)c2)OC1(C)C
InChIInChI=1S/C18H21BN2O3/c1-17(2)18(3,4)24-19(23-17)12-9-10-21-15(11-12)13-7-5-6-8-14(13)16(20)22/h5-11H,1-4H3,(H2,20,22)
InChIKeyCUPZBIQHCYAWJE-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.15
Rot. Bonds3

About 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide (PubChem CID 175776951) has the molecular formula C18H21BN2O3 and a molecular weight of 324.19 g/mol. Its IUPAC name is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide
PubChem CID175776951
Molecular FormulaC18H21BN2O3
Molecular Weight324.19 g/mol
Exact Mass324.16
IUPAC Name2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide
SMILESCC1(C)OB(c2ccnc(-c3ccccc3C(N)=O)c2)OC1(C)C
InChIInChI=1S/C18H21BN2O3/c1-17(2)18(3,4)24-19(23-17)12-9-10-21-15(11-12)13-7-5-6-8-14(13)16(20)22/h5-11H,1-4H3,(H2,20,22)
InChIKeyCUPZBIQHCYAWJE-UHFFFAOYSA-N
XLogP2.15
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 141481952
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
2,6-dipyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 102315200
methyl 2-[2-carbamoyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetate
CID 68673730
ethyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 131748169
ethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
CID 67073898
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamate
CID 148899735
bis(iridium);bis(2-phenylpyridine);2-phenyl-4-pyridin-2-ylpyridine;2-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 159353497
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 151939850
4,6-bis[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
CID 169036239
2-[2-(2,2-dimethylpropyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 90735136

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide?
The IUPAC name of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide (CID 175776951) is 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide is CC1(C)OB(c2ccnc(-c3ccccc3C(N)=O)c2)OC1(C)C.
What is the InChIKey of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide?
The InChIKey is CUPZBIQHCYAWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN2O3/c1-17(2)18(3,4)24-19(23-17)12-9-10-21-15(11-12)13-7-5-6-8-14(13)16(20)22/h5-11H,1-4H3,(H2,20,22).
What are the key properties of 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide?
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide has a molecular weight of 324.19 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 175776951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).