N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide

C21H28BNO4 — CID 175436340

IUPACN-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide
SMILESCOc1ccc2cc(B3OC(C)(C)C(C)(C)O3)cc(CCNC(C)=O)c2c1
InChIInChI=1S/C21H28BNO4/c1-14(24)23-10-9-16-12-17(22-26-20(2,3)21(4,5)27-22)11-15-7-8-18(25-6)13-19(15)16/h7-8,11-13H,9-10H2,1-6H3,(H,23,24)
InChIKeyYJXBLZFLFQBMDD-UHFFFAOYSA-N
MW369.27 g/mol
LogP2.83
Rot. Bonds5

About N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide

N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide (PubChem CID 175436340) has the molecular formula C21H28BNO4 and a molecular weight of 369.27 g/mol. Its IUPAC name is N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide
PubChem CID175436340
Molecular FormulaC21H28BNO4
Molecular Weight369.27 g/mol
Exact Mass369.21
IUPAC NameN-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide
SMILESCOc1ccc2cc(B3OC(C)(C)C(C)(C)O3)cc(CCNC(C)=O)c2c1
InChIInChI=1S/C21H28BNO4/c1-14(24)23-10-9-16-12-17(22-26-20(2,3)21(4,5)27-22)11-15-7-8-18(25-6)13-19(15)16/h7-8,11-13H,9-10H2,1-6H3,(H,23,24)
InChIKeyYJXBLZFLFQBMDD-UHFFFAOYSA-N
XLogP2.83
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3-bromo-7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 12985488
N-[2-[3-(hydroxymethyl)-7-methoxynaphthalen-1-yl]ethyl]acetamide
CID 25167837
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 139057200
methanol;N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 174597749
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;sulfuric acid
CID 71529133
N-[2-(7-methoxy-3-morpholin-4-ylnaphthalen-1-yl)ethyl]acetamide
CID 57381332
N-[2-(7-methoxynaphthalen-1-yl)ethyl]acetamide;propanedioic acid
CID 71477284
N-[2-[7-methoxy-3-[3-(methylamino)phenyl]naphthalen-1-yl]ethyl]acetamide
CID 44579115
N-[3-(7-methoxynaphthalen-1-yl)propyl]acetamide
CID 10220759
N-[2-(7-methoxy-3-methylisoquinolin-1-yl)ethyl]acetamide
CID 162686325
N-[2-(2-fluoro-7-methoxynaphthalen-1-yl)ethyl]acetamide
CID 162686350
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187

Frequently Asked Questions

What is the IUPAC name of N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide (CID 175436340) is N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide is COc1ccc2cc(B3OC(C)(C)C(C)(C)O3)cc(CCNC(C)=O)c2c1.
What is the InChIKey of N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide?
The InChIKey is YJXBLZFLFQBMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO4/c1-14(24)23-10-9-16-12-17(22-26-20(2,3)21(4,5)27-22)11-15-7-8-18(25-6)13-19(15)16/h7-8,11-13H,9-10H2,1-6H3,(H,23,24).
What are the key properties of N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide?
N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide has a molecular weight of 369.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]ethyl]acetamide is sourced from PubChem (CID 175436340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).