N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide

C15H21NO2 — CID 115176585

IUPACN-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide
SMILESCCc1ccc(CCN(C)C(=O)CC(C)=O)cc1
InChIInChI=1S/C15H21NO2/c1-4-13-5-7-14(8-6-13)9-10-16(3)15(18)11-12(2)17/h5-8H,4,9-11H2,1-3H3
InChIKeyAGYMKMSRARZWNV-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.23
Rot. Bonds6

About N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide

N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide (PubChem CID 115176585) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide
PubChem CID115176585
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide
SMILESCCc1ccc(CCN(C)C(=O)CC(C)=O)cc1
InChIInChI=1S/C15H21NO2/c1-4-13-5-7-14(8-6-13)9-10-16(3)15(18)11-12(2)17/h5-8H,4,9-11H2,1-3H3
InChIKeyAGYMKMSRARZWNV-UHFFFAOYSA-N
XLogP2.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-ethylphenyl)ethyl]-1-methylurea
CID 115168590
3-[2-(4-fluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
CID 115163578
(E)-4-[2-(4-ethylphenyl)ethyl-methylamino]-4-oxobut-2-enoic acid
CID 115177305
4-[methyl(2-phenylethyl)amino]-2,4-dioxobutanoic acid
CID 142214555
N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide
CID 115176598
N-[2-(4-ethylphenyl)ethyl]-1-(hydroxymethyl)-N-methylcyclopropane-1-carboxamide
CID 115182438
2-amino-N-[2-(4-tert-butylphenyl)ethyl]-N-methylacetamide
CID 94689627
1,3-dimethyl-1-[2-(4-propylphenyl)ethyl]urea
CID 115169449
3-(4-ethylphenyl)-N-methylpropanehydrazide
CID 116844908
2-[2-(4-ethylphenyl)ethyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042769
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
methyl 4-[2-(4-ethylphenyl)ethyl-methylamino]butanoate
CID 115233508

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide?
The IUPAC name of N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide (CID 115176585) is N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide.
What is the SMILES notation for N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide?
The canonical SMILES for N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide is CCc1ccc(CCN(C)C(=O)CC(C)=O)cc1.
What is the InChIKey of N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide?
The InChIKey is AGYMKMSRARZWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-13-5-7-14(8-6-13)9-10-16(3)15(18)11-12(2)17/h5-8H,4,9-11H2,1-3H3.
What are the key properties of N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide?
N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide has a molecular weight of 247.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenyl)ethyl]-N-methyl-3-oxobutanamide is sourced from PubChem (CID 115176585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).