N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide

C21H21NO3 — CID 90575087

IUPACN-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide
SMILESCc1ccccc1OCC#CCNC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-17-9-5-6-12-20(17)25-16-8-7-15-22-21(24)14-13-19(23)18-10-3-2-4-11-18/h2-6,9-12H,13-16H2,1H3,(H,22,24)
InChIKeyFVZGOJLIGUMAMS-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.16
Rot. Bonds7

About N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide

N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide (PubChem CID 90575087) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide
PubChem CID90575087
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC NameN-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide
SMILESCc1ccccc1OCC#CCNC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C21H21NO3/c1-17-9-5-6-12-20(17)25-16-8-7-15-22-21(24)14-13-19(23)18-10-3-2-4-11-18/h2-6,9-12H,13-16H2,1H3,(H,22,24)
InChIKeyFVZGOJLIGUMAMS-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide 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

4-(4-chlorophenyl)-N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxobutanamide
CID 90575120
N-[4-(2-methylphenoxy)but-2-ynyl]-4-phenylbutanamide
CID 90575257
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90578370
2-ethoxy-N-[4-(2-methylphenoxy)but-2-ynyl]acetamide
CID 90575160
methyl 4-[4-(2-methylphenoxy)but-2-ynylcarbamoyl]benzoate
CID 90575124
N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90548026
N-[4-(2-methoxyphenoxy)but-2-ynyl]pentanamide
CID 90575522
4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide
CID 51332500
N-[2-[4-(2-fluorophenoxy)but-2-ynylamino]-2-oxoethyl]benzamide
CID 90574329
1-cyclohexyl-3-[4-(2-methylphenoxy)but-2-ynyl]urea
CID 90575360
N-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-2-(2-methylphenoxy)acetamide
CID 90578518
N-[(2-methoxyphenyl)methyl]-4-oxo-4-phenylbutanamide
CID 9246368

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide (CID 90575087) is N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide is Cc1ccccc1OCC#CCNC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide?
The InChIKey is FVZGOJLIGUMAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-17-9-5-6-12-20(17)25-16-8-7-15-22-21(24)14-13-19(23)18-10-3-2-4-11-18/h2-6,9-12H,13-16H2,1H3,(H,22,24).
What are the key properties of N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide?
N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide has a molecular weight of 335.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenoxy)but-2-ynyl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 90575087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).