N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide

C13H17NO3 — CID 115176377

IUPACN-[(4-ethoxyphenyl)methyl]-3-oxobutanamide
SMILESCCOc1ccc(CNC(=O)CC(C)=O)cc1
InChIInChI=1S/C13H17NO3/c1-3-17-12-6-4-11(5-7-12)9-14-13(16)8-10(2)15/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyXHVLYZYBBFOJKO-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.68
Rot. Bonds6

About N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide

N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide (PubChem CID 115176377) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-3-oxobutanamide
PubChem CID115176377
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-[(4-ethoxyphenyl)methyl]-3-oxobutanamide
SMILESCCOc1ccc(CNC(=O)CC(C)=O)cc1
InChIInChI=1S/C13H17NO3/c1-3-17-12-6-4-11(5-7-12)9-14-13(16)8-10(2)15/h4-7H,3,8-9H2,1-2H3,(H,14,16)
InChIKeyXHVLYZYBBFOJKO-UHFFFAOYSA-N
XLogP1.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(4-ethoxyphenyl)methyl]oxamide
CID 125144939
N-[(4-ethoxyphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119714333
N-[(4-ethoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167842
2-cyano-N-[(4-ethoxyphenyl)methyl]acetamide
CID 20991624
4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
1-[(4-ethoxyphenyl)methyl]-3-ethylurea
CID 108884423
N'-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanediamide
CID 108947088
N'-[(4-ethoxyphenyl)methyl]oxamide
CID 115191812
4-amino-N-[(4-ethoxyphenyl)methyl]-3-methylbutanamide
CID 115156367
2-[(4-ethoxyphenyl)methylamino]-N-ethylacetamide
CID 43398927
1-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)urea
CID 108884480
3-[(4-ethoxyphenyl)methyl]-1,1-dipropylurea
CID 108884488

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide (CID 115176377) is N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide is CCOc1ccc(CNC(=O)CC(C)=O)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide?
The InChIKey is XHVLYZYBBFOJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-12-6-4-11(5-7-12)9-14-13(16)8-10(2)15/h4-7H,3,8-9H2,1-2H3,(H,14,16).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide?
N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide has a molecular weight of 235.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-3-oxobutanamide is sourced from PubChem (CID 115176377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).