N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide

C13H16FNO3 — CID 54867216

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
SMILESCOc1ccc(CN(C)C(=O)CC(C)=O)cc1F
InChIInChI=1S/C13H16FNO3/c1-9(16)6-13(17)15(2)8-10-4-5-12(18-3)11(14)7-10/h4-5,7H,6,8H2,1-3H3
InChIKeySHSGPAXFCIRLBZ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.77
Rot. Bonds5

About N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide (PubChem CID 54867216) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
PubChem CID54867216
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide
SMILESCOc1ccc(CN(C)C(=O)CC(C)=O)cc1F
InChIInChI=1S/C13H16FNO3/c1-9(16)6-13(17)15(2)8-10-4-5-12(18-3)11(14)7-10/h4-5,7H,6,8H2,1-3H3
InChIKeySHSGPAXFCIRLBZ-UHFFFAOYSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.77
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

3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
2-(4-acetamidophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 17485829
3-(ethylamino)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 62835854
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327
2-(2-aminoethoxy)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 79473063
ethyl 2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoacetate
CID 115142014
4-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 81075378
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-(2-hydroxyphenoxy)-N-methylacetamide
CID 17489631
3-acetamido-3-(4-chlorophenyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 51196023

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide (CID 54867216) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide is COc1ccc(CN(C)C(=O)CC(C)=O)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide?
The InChIKey is SHSGPAXFCIRLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9(16)6-13(17)15(2)8-10-4-5-12(18-3)11(14)7-10/h4-5,7H,6,8H2,1-3H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide has a molecular weight of 253.27 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-3-oxobutanamide is sourced from PubChem (CID 54867216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).