2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide

C20H25BN2O3 — CID 175277581

IUPAC2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide
SMILESCC1(C)COB(c2ccnc(NC(=O)Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C20H25BN2O3/c1-19(2)14-25-21(26-20(19,3)4)16-10-11-22-17(13-16)23-18(24)12-15-8-6-5-7-9-15/h5-11,13H,12,14H2,1-4H3,(H,22,23,24)
InChIKeyBPLJLOZNCXQPHN-UHFFFAOYSA-N
MW352.24 g/mol
LogP2.81
Rot. Bonds4

About 2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide

2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide (PubChem CID 175277581) has the molecular formula C20H25BN2O3 and a molecular weight of 352.24 g/mol. Its IUPAC name is 2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide
PubChem CID175277581
Molecular FormulaC20H25BN2O3
Molecular Weight352.24 g/mol
Exact Mass352.20
IUPAC Name2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide
SMILESCC1(C)COB(c2ccnc(NC(=O)Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C20H25BN2O3/c1-19(2)14-25-21(26-20(19,3)4)16-10-11-22-17(13-16)23-18(24)12-15-8-6-5-7-9-15/h5-11,13H,12,14H2,1-4H3,(H,22,23,24)
InChIKeyBPLJLOZNCXQPHN-UHFFFAOYSA-N
XLogP2.81
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide?
The IUPAC name of 2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide (CID 175277581) is 2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for 2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide?
The canonical SMILES for 2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide is CC1(C)COB(c2ccnc(NC(=O)Cc3ccccc3)c2)OC1(C)C.
What is the InChIKey of 2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide?
The InChIKey is BPLJLOZNCXQPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O3/c1-19(2)14-25-21(26-20(19,3)4)16-10-11-22-17(13-16)23-18(24)12-15-8-6-5-7-9-15/h5-11,13H,12,14H2,1-4H3,(H,22,23,24).
What are the key properties of 2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide?
2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide has a molecular weight of 352.24 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 175277581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).