methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate

C13H17NO5 — CID 115174206

IUPACmethyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)c1cc(OC)ccc1OC
InChIInChI=1S/C13H17NO5/c1-14(12(15)8-13(16)19-4)10-7-9(17-2)5-6-11(10)18-3/h5-7H,8H2,1-4H3
InChIKeyMMKABRVRHQVGFE-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.23
Rot. Bonds5

About methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate

methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate (PubChem CID 115174206) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate
PubChem CID115174206
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)c1cc(OC)ccc1OC
InChIInChI=1S/C13H17NO5/c1-14(12(15)8-13(16)19-4)10-7-9(17-2)5-6-11(10)18-3/h5-7H,8H2,1-4H3
InChIKeyMMKABRVRHQVGFE-UHFFFAOYSA-N
XLogP1.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-N-methyl-2-sulfanylacetamide
CID 115167004
methyl 2-(2,5-dimethoxy-N-methylanilino)acetate
CID 115232741
methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174204
1-cyano-N-(2,5-dimethoxyphenyl)-N-methylformamide
CID 115171966
dimethyl 2,5-bis(2,5-dimethoxy-N-methylanilino)benzene-1,4-dicarboxylate
CID 21058626
(E)-4-(2,5-dimethoxy-N-methylanilino)but-2-enoic acid
CID 115236962
2-cyano-N-(2,5-dimethoxyphenyl)-N-methylbutanamide
CID 115188196
3-(2,5-dimethoxy-N-methylanilino)-2,2-dimethylpropanoic acid
CID 115136466
N-(2-methoxy-5-methylphenyl)-N-methyl-2-(methylamino)acetamide
CID 82494481
5-(2,5-dimethoxy-N-methylanilino)pentan-2-one
CID 115236316
4-(2,5-dimethoxy-N-methylanilino)butan-1-ol
CID 115217449
(2R)-2-(2,5-dimethoxy-N-methylanilino)propanoic acid
CID 125041871

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate (CID 115174206) is methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate is COC(=O)CC(=O)N(C)c1cc(OC)ccc1OC.
What is the InChIKey of methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate?
The InChIKey is MMKABRVRHQVGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-14(12(15)8-13(16)19-4)10-7-9(17-2)5-6-11(10)18-3/h5-7H,8H2,1-4H3.
What are the key properties of methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate?
methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate has a molecular weight of 267.28 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate is sourced from PubChem (CID 115174206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).