N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

C17H25BN2O4 — CID 170807742

IUPACN-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCOc1cccnc1C=C(CNC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BN2O4/c1-12(21)20-11-13(10-14-15(22-6)8-7-9-19-14)18-23-16(2,3)17(4,5)24-18/h7-10H,11H2,1-6H3,(H,20,21)
InChIKeyDMRYDUGHTPCRBO-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.24
Rot. Bonds5

About N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide

N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (PubChem CID 170807742) has the molecular formula C17H25BN2O4 and a molecular weight of 332.21 g/mol. Its IUPAC name is N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.

Molecular Properties

Compound NameN-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
PubChem CID170807742
Molecular FormulaC17H25BN2O4
Molecular Weight332.21 g/mol
Exact Mass332.19
IUPAC NameN-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
SMILESCOc1cccnc1C=C(CNC(C)=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BN2O4/c1-12(21)20-11-13(10-14-15(22-6)8-7-9-19-14)18-23-16(2,3)17(4,5)24-18/h7-10H,11H2,1-6H3,(H,20,21)
InChIKeyDMRYDUGHTPCRBO-UHFFFAOYSA-N
XLogP2.24
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.24
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

N-[3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807581
N-[3-(2-hydroxy-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807823
N-[3-(3-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807631
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid
CID 170808762
N-[3-(6-amino-5-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807945
N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807845
5-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoic acid
CID 170808490
N-[3-[5-(hydroxymethyl)-2-methoxyphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808236
methyl 2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carboxylate
CID 170808373
N-[3-(2,6-dihydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807548
N-[3-(3-amino-6-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807630
N-[3-(2-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807444

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The IUPAC name of N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide (CID 170807742) is N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide.
What is the SMILES notation for N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The canonical SMILES for N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is COc1cccnc1C=C(CNC(C)=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
The InChIKey is DMRYDUGHTPCRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O4/c1-12(21)20-11-13(10-14-15(22-6)8-7-9-19-14)18-23-16(2,3)17(4,5)24-18/h7-10H,11H2,1-6H3,(H,20,21).
What are the key properties of N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide?
N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide has a molecular weight of 332.21 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide is sourced from PubChem (CID 170807742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).