4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide

C21H21NO3 — CID 51332500

IUPAC4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide
SMILESCCOc1ccc(C(=O)CCC(=O)NCC#Cc2ccccc2)cc1
InChIInChI=1S/C21H21NO3/c1-2-25-19-12-10-18(11-13-19)20(23)14-15-21(24)22-16-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,14-16H2,1H3,(H,22,24)
InChIKeySBBNHRKIZCLIES-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.22
Rot. Bonds7

About 4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide

4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide (PubChem CID 51332500) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide
PubChem CID51332500
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide
SMILESCCOc1ccc(C(=O)CCC(=O)NCC#Cc2ccccc2)cc1
InChIInChI=1S/C21H21NO3/c1-2-25-19-12-10-18(11-13-19)20(23)14-15-21(24)22-16-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,14-16H2,1H3,(H,22,24)
InChIKeySBBNHRKIZCLIES-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-phenylprop-2-ynyl)-2-(4-propanoylphenoxy)acetamide
CID 51326556
N-[2-[[4-(4-ethoxyphenyl)-4-oxobutanoyl]amino]ethyl]benzamide
CID 134046513
N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90548026
4-(4-chlorophenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]-4-oxobutanamide
CID 90548870
N-(2-amino-2-phenylethyl)-4-(4-ethoxyphenyl)-4-oxobutanamide
CID 119529476
4-(4-ethoxyphenyl)-4-oxo-N'-phenylbutanehydrazide
CID 78774846
4-(4-ethoxyphenyl)-N-methyl-4-oxobutanamide
CID 78781257
4-(4-ethoxyphenyl)-N-[2-(ethylamino)-2-oxoethyl]-4-oxobutanamide
CID 9224439
4-(4-ethoxyphenyl)-1-phenylbut-3-yn-1-one
CID 141403546
4-(4-ethoxyphenyl)-N-[2-(methylamino)propyl]-4-oxobutanamide
CID 120828081
4-(4-ethoxyphenyl)-N-(2-methylphenyl)-4-oxobutanamide
CID 880605
N-benzyl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 7779404

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide?
The IUPAC name of 4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide (CID 51332500) is 4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide.
What is the SMILES notation for 4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide?
The canonical SMILES for 4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide is CCOc1ccc(C(=O)CCC(=O)NCC#Cc2ccccc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide?
The InChIKey is SBBNHRKIZCLIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-25-19-12-10-18(11-13-19)20(23)14-15-21(24)22-16-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-13H,2,14-16H2,1H3,(H,22,24).
What are the key properties of 4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide?
4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide has a molecular weight of 335.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-4-oxo-N-(3-phenylprop-2-ynyl)butanamide is sourced from PubChem (CID 51332500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).