methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate

C13H19NO4 — CID 60666932

IUPACmethyl 2-(4,5-dimethoxy-2-methylanilino)propanoate
SMILESCOC(=O)C(C)Nc1cc(OC)c(OC)cc1C
InChIInChI=1S/C13H19NO4/c1-8-6-11(16-3)12(17-4)7-10(8)14-9(2)13(15)18-5/h6-7,9,14H,1-5H3
InChIKeyCKJAYMWUWQOIBF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate

methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate (PubChem CID 60666932) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethoxy-2-methylanilino)propanoate
PubChem CID60666932
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 2-(4,5-dimethoxy-2-methylanilino)propanoate
SMILESCOC(=O)C(C)Nc1cc(OC)c(OC)cc1C
InChIInChI=1S/C13H19NO4/c1-8-6-11(16-3)12(17-4)7-10(8)14-9(2)13(15)18-5/h6-7,9,14H,1-5H3
InChIKeyCKJAYMWUWQOIBF-UHFFFAOYSA-N
XLogP1.99
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4,5-dimethoxy-2-methylanilino)propanoic acid
CID 66173318
(2S)-2-(4,5-dimethoxy-2-methylanilino)-N-ethylpropanamide
CID 9044402
(2S)-2-(4,5-dimethoxy-2-methylanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 30377089
(4,5-dimethoxy-2-methylphenyl)urea
CID 82492626
2-(4,5-dimethoxy-2-methylanilino)-N-(2-methylphenyl)propanamide
CID 51168758
methyl (2R)-2-(2,4-dimethylanilino)propanoate
CID 94188227
(2R)-2-amino-N-(4,5-dimethoxy-2-methylphenyl)propanamide
CID 54996224
methyl 2-(5-amino-2-methylanilino)propanoate
CID 62590331
2-(2-amino-4,5-dimethoxyanilino)propanamide
CID 83001358
2-N-(4,5-dimethoxy-2-methylphenyl)propane-1,2-diamine
CID 103388458
2-(4,5-dimethoxy-2-methylanilino)-N-(4-sulfamoylphenyl)propanamide
CID 47005946
methyl 2-(4-chloro-2-methylanilino)propanoate
CID 60666871

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate?
The IUPAC name of methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate (CID 60666932) is methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate.
What is the SMILES notation for methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate?
The canonical SMILES for methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate is COC(=O)C(C)Nc1cc(OC)c(OC)cc1C.
What is the InChIKey of methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate?
The InChIKey is CKJAYMWUWQOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-6-11(16-3)12(17-4)7-10(8)14-9(2)13(15)18-5/h6-7,9,14H,1-5H3.
What are the key properties of methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate?
methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate has a molecular weight of 253.30 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethoxy-2-methylanilino)propanoate is sourced from PubChem (CID 60666932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).