N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide

C23H24N2O4 — CID 90551468

IUPACN-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
SMILESCC(=O)Nc1ccc(C#CCNC(=O)COc2cccc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C23H24N2O4/c1-16(26)25-19-11-9-17(10-12-19)6-5-13-24-21(27)15-28-20-8-4-7-18-14-23(2,3)29-22(18)20/h4,7-12H,13-15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyPTJGUXMYIFZGIW-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.91
Rot. Bonds5

About N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide

N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide (PubChem CID 90551468) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide.

Molecular Properties

Compound NameN-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
PubChem CID90551468
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC NameN-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
SMILESCC(=O)Nc1ccc(C#CCNC(=O)COc2cccc3c2OC(C)(C)C3)cc1
InChIInChI=1S/C23H24N2O4/c1-16(26)25-19-11-9-17(10-12-19)6-5-13-24-21(27)15-28-20-8-4-7-18-14-23(2,3)29-22(18)20/h4,7-12H,13-15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyPTJGUXMYIFZGIW-UHFFFAOYSA-N
XLogP2.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-methylphenyl)acetamide
CID 7899894
N-(4-bromophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 7946386
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90578518
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-ethylphenyl)acetamide
CID 26697232
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 9328493
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-quinolin-8-yloxybut-2-ynyl)acetamide
CID 90579593
2-[[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]amino]ethyl-dimethylazanium
CID 7858818
N-[(2,6-difluorophenyl)methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8551831
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(3-methylphenoxy)acetamide
CID 90578519
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855733
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 16550540
N-(2,3-dichlorophenyl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide
CID 8864084

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?
The IUPAC name of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide (CID 90551468) is N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide.
What is the SMILES notation for N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?
The canonical SMILES for N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide is CC(=O)Nc1ccc(C#CCNC(=O)COc2cccc3c2OC(C)(C)C3)cc1.
What is the InChIKey of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?
The InChIKey is PTJGUXMYIFZGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-16(26)25-19-11-9-17(10-12-19)6-5-13-24-21(27)15-28-20-8-4-7-18-14-23(2,3)29-22(18)20/h4,7-12H,13-15H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide?
N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide has a molecular weight of 392.46 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetamidophenyl)prop-2-ynyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetamide is sourced from PubChem (CID 90551468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).