N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C20H25BN2O4 — CID 71226750

IUPACN-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCOc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C20H25BN2O4/c1-6-25-16-11-12-22-17(13-16)23-18(24)14-7-9-15(10-8-14)21-26-19(2,3)20(4,5)27-21/h7-13H,6H2,1-5H3,(H,22,23,24)
InChIKeyUMZDORBPKJKKOR-UHFFFAOYSA-N
MW368.24 g/mol
LogP3.03
Rot. Bonds5

About N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 71226750) has the molecular formula C20H25BN2O4 and a molecular weight of 368.24 g/mol. Its IUPAC name is N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID71226750
Molecular FormulaC20H25BN2O4
Molecular Weight368.24 g/mol
Exact Mass368.19
IUPAC NameN-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCCOc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1
InChIInChI=1S/C20H25BN2O4/c1-6-25-16-11-12-22-17(13-16)23-18(24)14-7-9-15(10-8-14)21-26-19(2,3)20(4,5)27-21/h7-13H,6H2,1-5H3,(H,22,23,24)
InChIKeyUMZDORBPKJKKOR-UHFFFAOYSA-N
XLogP3.03
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 158190314
N-pyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 70351953
N-(4-chloro-2-pyridinyl)-4-ethoxybenzamide
CID 115626710
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
4-hydroxy-N-(4-methoxy-2-pyridinyl)benzamide
CID 121273557
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 91759187
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226188
N-(cyclopropylmethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 11483451
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
3,4,5-triethoxy-N-(4-methyl-2-pyridinyl)benzamide
CID 649583
ethane;2-(4-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;methyl 5-methylfuran-2-carboxylate
CID 142927147
4-ethoxy-N-[6-[(4-ethoxybenzoyl)amino]-2-pyridinyl]benzamide
CID 4204904

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 71226750) is N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CCOc1ccnc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1.
What is the InChIKey of N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is UMZDORBPKJKKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O4/c1-6-25-16-11-12-22-17(13-16)23-18(24)14-7-9-15(10-8-14)21-26-19(2,3)20(4,5)27-21/h7-13H,6H2,1-5H3,(H,22,23,24).
What are the key properties of N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 368.24 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 71226750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).