2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide

C12H16N2O4 — CID 60702318

IUPAC2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O4/c1-13-12(18)7-14(2)6-11(17)8-3-4-9(15)10(16)5-8/h3-5,15-16H,6-7H2,1-2H3,(H,13,18)
InChIKeySLFSPAGBFVQMAT-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.04
Rot. Bonds5

About 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide

2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide (PubChem CID 60702318) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
PubChem CID60702318
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
SMILESCNC(=O)CN(C)CC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H16N2O4/c1-13-12(18)7-14(2)6-11(17)8-3-4-9(15)10(16)5-8/h3-5,15-16H,6-7H2,1-2H3,(H,13,18)
InChIKeySLFSPAGBFVQMAT-UHFFFAOYSA-N
XLogP-0.04
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydroxyphenyl)-2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]ethanone;hydrochloride
CID 175674657
2-[[2-(3,4-dichlorophenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 62050806
2-[[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680971
2-[[2-(4-chlorophenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 62051003
N-methyl-2-[methyl-[2-(3-methylphenyl)-2-oxoethyl]amino]acetamide
CID 62051984
2-[[2-(4-methoxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60681059
2-[[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide
CID 60680952
2-[cyclopentylmethyl(methyl)amino]-1-(3,4-dihydroxyphenyl)ethanone
CID 63632491
1-(3,4-dihydroxyphenyl)-2-[methyl(2-phenylethyl)amino]ethanone
CID 65486677
N-methyl-2-[methyl-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]amino]acetamide
CID 60680858
2-[(2-chlorophenyl)methyl-methylamino]-1-(3,4-dihydroxyphenyl)ethanone
CID 60650400
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 62029540

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide?
The IUPAC name of 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide (CID 60702318) is 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide.
What is the SMILES notation for 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide?
The canonical SMILES for 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide is CNC(=O)CN(C)CC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide?
The InChIKey is SLFSPAGBFVQMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-13-12(18)7-14(2)6-11(17)8-3-4-9(15)10(16)5-8/h3-5,15-16H,6-7H2,1-2H3,(H,13,18).
What are the key properties of 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide?
2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide has a molecular weight of 252.27 g/mol, XLogP of -0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-methylamino]-N-methylacetamide is sourced from PubChem (CID 60702318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).