sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide

C13H14NNaO3 — CID 131881487

IUPACsodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide
SMILESCCN(C(C)=O)c1cccc(C(=O)[CH-]C=O)c1.[Na+]
InChIInChI=1S/C13H14NO3.Na/c1-3-14(10(2)16)12-6-4-5-11(9-12)13(17)7-8-15;/h4-9H,3H2,1-2H3;/q-1;+1
InChIKeyPHSXXUFJTWWWQY-UHFFFAOYSA-N
MW255.25 g/mol
LogP-1.35
Rot. Bonds5

About sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide

sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide (PubChem CID 131881487) has the molecular formula C13H14NNaO3 and a molecular weight of 255.25 g/mol. Its IUPAC name is sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide.

Molecular Properties

Compound Namesodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide
PubChem CID131881487
Molecular FormulaC13H14NNaO3
Molecular Weight255.25 g/mol
Exact Mass255.09
IUPAC Namesodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide
SMILESCCN(C(C)=O)c1cccc(C(=O)[CH-]C=O)c1.[Na+]
InChIInChI=1S/C13H14NO3.Na/c1-3-14(10(2)16)12-6-4-5-11(9-12)13(17)7-8-15;/h4-9H,3H2,1-2H3;/q-1;+1
InChIKeyPHSXXUFJTWWWQY-UHFFFAOYSA-N
XLogP-1.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide
CID 131881488
N,N-dimethylethenamine;N-ethyl-N-(3-formylphenyl)acetamide
CID 143013806
N-ethyl-N-(3-nitrophenyl)acetamide
CID 3338972
2-(N-acetyl-3-methylanilino)-N-ethyl-N-(3-methylphenyl)acetamide
CID 113167645
2-bromo-1,1-difluoroethene;N-ethyl-N-phenylacetamide
CID 174953014
2-(N,3-diacetylanilino)-N-pentylacetamide
CID 113175445
N-[3-[carbamoyl(ethyl)amino]phenyl]-N-ethylformamide
CID 134096602
N-[3-[3-[(4-cyano-1H-pyrazol-5-yl)imino]propanoyl]phenyl]-N-ethylacetamide
CID 70337335
methyl 3-[acetyl-[2-(methoxycarbonylamino)ethyl]amino]benzoate
CID 113061991
3-[3-[acetyl(ethyl)amino]phenyl]-N-(4-cyano-1H-pyrazol-5-yl)-3-oxopropanamide
CID 169436964
N-(3-aminophenyl)-N-ethylbenzamide
CID 63229786
N-benzyl-3-(N,3-diacetylanilino)-N-ethylpropanamide
CID 113130656

Frequently Asked Questions

What is the IUPAC name of sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide?
The IUPAC name of sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide (CID 131881487) is sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide.
What is the SMILES notation for sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide?
The canonical SMILES for sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide is CCN(C(C)=O)c1cccc(C(=O)[CH-]C=O)c1.[Na+].
What is the InChIKey of sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide?
The InChIKey is PHSXXUFJTWWWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14NO3.Na/c1-3-14(10(2)16)12-6-4-5-11(9-12)13(17)7-8-15;/h4-9H,3H2,1-2H3;/q-1;+1.
What are the key properties of sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide?
sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide has a molecular weight of 255.25 g/mol, XLogP of -1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide is sourced from PubChem (CID 131881487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).