N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide

C14H19NO3 — CID 54876653

IUPACN-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)CCOc1ccccc1C
InChIInChI=1S/C14H19NO3/c1-11-6-4-5-7-13(11)18-9-8-15(3)14(17)10-12(2)16/h4-7H,8-10H2,1-3H3
InChIKeyUWPJQOUUQAKSON-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.81
Rot. Bonds6

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

N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide (PubChem CID 54876653) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide
PubChem CID54876653
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)CCOc1ccccc1C
InChIInChI=1S/C14H19NO3/c1-11-6-4-5-7-13(11)18-9-8-15(3)14(17)10-12(2)16/h4-7H,8-10H2,1-3H3
InChIKeyUWPJQOUUQAKSON-UHFFFAOYSA-N
XLogP1.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 60675961
2-anilino-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 119695619
N-methyl-3-oxo-N-(2-phenoxyethyl)butanamide
CID 54876649
N-methyl-N-[2-(2-methylphenoxy)ethyl]pentanamide
CID 86909739
3-methyl-5-[methyl-[2-(2-methylphenoxy)ethyl]amino]-5-oxopentanoic acid
CID 62964902
2-[benzenesulfonyl(methyl)amino]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55623064
3-chloro-N-[2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-2-oxoethyl]benzamide
CID 31670964
2,3-dimethyl-4-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-oxobutanoic acid
CID 103497587
2-amino-N-methyl-N-[2-(2-methylphenoxy)ethyl]butanamide
CID 54869692
3-acetamido-N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-thiophen-2-ylpropanamide
CID 42931784
4-(acetamidomethyl)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 18120176
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 86979557

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide?
The IUPAC name of N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide (CID 54876653) is N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide.
What is the SMILES notation for N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide?
The canonical SMILES for N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide is CC(=O)CC(=O)N(C)CCOc1ccccc1C.
What is the InChIKey of N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide?
The InChIKey is UWPJQOUUQAKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-6-4-5-7-13(11)18-9-8-15(3)14(17)10-12(2)16/h4-7H,8-10H2,1-3H3.
What are the key properties of N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide?
N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide has a molecular weight of 249.31 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-oxobutanamide is sourced from PubChem (CID 54876653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).