N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide

C21H22N2O3 — CID 90577329

IUPACN-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
SMILESCC(=O)Nc1cccc(OCC#CCNC(=O)Cc2cccc(C)c2)c1
InChIInChI=1S/C21H22N2O3/c1-16-7-5-8-18(13-16)14-21(25)22-11-3-4-12-26-20-10-6-9-19(15-20)23-17(2)24/h5-10,13,15H,11-12,14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPIEUAVPQAMCPFD-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.69
Rot. Bonds6

About N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide

N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide (PubChem CID 90577329) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
PubChem CID90577329
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
SMILESCC(=O)Nc1cccc(OCC#CCNC(=O)Cc2cccc(C)c2)c1
InChIInChI=1S/C21H22N2O3/c1-16-7-5-8-18(13-16)14-21(25)22-11-3-4-12-26-20-10-6-9-19(15-20)23-17(2)24/h5-10,13,15H,11-12,14H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPIEUAVPQAMCPFD-UHFFFAOYSA-N
XLogP2.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate
CID 90577240
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90577336
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3-cyclopentylpropanamide
CID 90577231
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 90577383
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90577265
N-[3-[4-[(2,4-dimethylphenyl)sulfonylamino]but-2-ynoxy]phenyl]acetamide
CID 90577504
N-[3-[4-[(2,5-dimethylphenyl)sulfonylamino]but-2-ynoxy]phenyl]acetamide
CID 90577505
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
N-[3-[4-[2-(4-methoxyphenyl)ethylcarbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577466
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
CID 90577284

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide?
The IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide (CID 90577329) is N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide?
The canonical SMILES for N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide is CC(=O)Nc1cccc(OCC#CCNC(=O)Cc2cccc(C)c2)c1.
What is the InChIKey of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide?
The InChIKey is PIEUAVPQAMCPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-16-7-5-8-18(13-16)14-21(25)22-11-3-4-12-26-20-10-6-9-19(15-20)23-17(2)24/h5-10,13,15H,11-12,14H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide?
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide has a molecular weight of 350.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide is sourced from PubChem (CID 90577329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).