N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide

C18H21BN2O3 — CID 162471873

IUPACN-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide
SMILESCC1(C)OB(NC(=O)c2ccccc2)OC1(C)Cc1ccccn1
InChIInChI=1S/C18H21BN2O3/c1-17(2)18(3,13-15-11-7-8-12-20-15)24-19(23-17)21-16(22)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,21,22)
InChIKeyCRBIJSXXOKFULL-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.62
Rot. Bonds4

About N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide

N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide (PubChem CID 162471873) has the molecular formula C18H21BN2O3 and a molecular weight of 324.19 g/mol. Its IUPAC name is N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide
PubChem CID162471873
Molecular FormulaC18H21BN2O3
Molecular Weight324.19 g/mol
Exact Mass324.16
IUPAC NameN-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide
SMILESCC1(C)OB(NC(=O)c2ccccc2)OC1(C)Cc1ccccn1
InChIInChI=1S/C18H21BN2O3/c1-17(2)18(3,13-15-11-7-8-12-20-15)24-19(23-17)21-16(22)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,21,22)
InChIKeyCRBIJSXXOKFULL-UHFFFAOYSA-N
XLogP2.62
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.62
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

4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-amine
CID 174760251
N-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]benzamide
CID 9414555
2-[1-(pyridin-2-ylmethyl)cyclopropyl]acetic acid
CID 82403496
N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
acetic acid;2-ethylpyridine
CID 70072313
3-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 110724423
N-[3-oxo-3-(pyridin-2-ylmethylamino)propyl]benzamide
CID 17154422
3-oxo-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 102234841
methyl 4-(pyridin-2-ylmethylcarbamoyl)benzoate
CID 9414602
benzoic acid;pyridin-2-ylmethanamine
CID 174853038
1-phenyl-2-pyridin-2-ylethanone;hydrochloride
CID 22758250
4-(methylaminomethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 90338069

Frequently Asked Questions

What is the IUPAC name of N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide?
The IUPAC name of N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide (CID 162471873) is N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide.
What is the SMILES notation for N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide?
The canonical SMILES for N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide is CC1(C)OB(NC(=O)c2ccccc2)OC1(C)Cc1ccccn1.
What is the InChIKey of N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide?
The InChIKey is CRBIJSXXOKFULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN2O3/c1-17(2)18(3,13-15-11-7-8-12-20-15)24-19(23-17)21-16(22)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3,(H,21,22).
What are the key properties of N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide?
N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide has a molecular weight of 324.19 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4,5-trimethyl-5-(pyridin-2-ylmethyl)-1,3,2-dioxaborolan-2-yl]benzamide is sourced from PubChem (CID 162471873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).