methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate

C13H17NO5 — CID 115174204

IUPACmethyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H17NO5/c1-14(12(15)8-13(16)19-4)9-5-6-10(17-2)11(7-9)18-3/h5-7H,8H2,1-4H3
InChIKeyGQHYDZBYQADDJL-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.23
Rot. Bonds5

About methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate

methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate (PubChem CID 115174204) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
PubChem CID115174204
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C13H17NO5/c1-14(12(15)8-13(16)19-4)9-5-6-10(17-2)11(7-9)18-3/h5-7H,8H2,1-4H3
InChIKeyGQHYDZBYQADDJL-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-(3,4-dimethoxyphenyl)-N,3,3-trimethylbutanamide
CID 110425453
methyl 3-(2,5-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174206
(3,4-dimethoxyphenyl)-methylcarbamothioic S-acid
CID 88695990
methyl 4-(4-methoxy-N,3-dimethylanilino)-4-oxobutanoate
CID 115174603
N-(3,4-dimethoxyphenyl)-N-methyl-2-oxopropanamide
CID 86744650
N-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]benzamide
CID 110667730
tert-butyl N-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamate
CID 118576972
methyl 3-(4-tert-butyl-N-methylanilino)-3-oxopropanoate
CID 115174195
1-(3,4-dimethoxyphenyl)-3-(2-methoxyethyl)-1-methylurea
CID 110422993
methyl 3-[methyl-(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]-3-oxopropanoate
CID 115174253
ethyl 3-oxo-3-(N,3,4-trimethylanilino)propanoate
CID 115138487
2-amino-N-(3,4-dimethoxyphenyl)-N-methylpropanamide
CID 83541837

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate (CID 115174204) is methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate is COC(=O)CC(=O)N(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate?
The InChIKey is GQHYDZBYQADDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-14(12(15)8-13(16)19-4)9-5-6-10(17-2)11(7-9)18-3/h5-7H,8H2,1-4H3.
What are the key properties of methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate?
methyl 3-(3,4-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-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate is sourced from PubChem (CID 115174204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).